Showing metabocard for toluene-4-sulfonic acid (MMDBc0054677)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:23:55 UTC
Update Date2022-08-12 20:09:03 UTC
Metabolite IDMMDBc0054677
Metabolite Identification
Common Nametoluene-4-sulfonic acid
Descriptiontoluene-4-sulfonate, also known as 4-toluenesulfonic acid or tosylate, belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. toluene-4-sulfonate is an extremely strong acidic compound (based on its pKa). An arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca8cd2f70>


  Mrv1533004251515342D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  1  11  -1
M  END
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3D MOL for #<Metabolite:0x00007feca8cd2f70>

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3D SDF for #<Metabolite:0x00007feca8cd2f70>

  Mrv1533004251515342D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
MMDBc0054677

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1

> <INCHI_KEY>
JOXIMZWYDAKGHI-UHFFFAOYSA-M

> <FORMULA>
C7H7O3S

> <MOLECULAR_WEIGHT>
171.19

> <EXACT_MASS>
171.012138839

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.08814225855698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.6675739219999997

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1372879562372242

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
40.6

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tosylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca8cd2f70>
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PDB for #<Metabolite:0x00007feca8cd2f70>
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007feca8cd2f70>
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SMILES for #<Metabolite:0x00007feca8cd2f70>
CC1=CC=C(C=C1)S([O-])(=O)=O
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INCHI for #<Metabolite:0x00007feca8cd2f70>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1
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Synonyms
ValueSource
4-Methylbenzenesulfonic acid, ion(1-)ChEBI
4-Toluene sulfonateChEBI
4-ToluenesulfonateChEBI
p-Toluene sulfonateChEBI
p-ToluenesulfonateChEBI
TosylateChEBI
4-Methylbenzenesulfonate, ion(1-)Generator
4-Methylbenzenesulphonate, ion(1-)Generator
4-Methylbenzenesulphonic acid, ion(1-)Generator
4-Toluene sulfonic acidGenerator
4-Toluene sulphonateGenerator
4-Toluene sulphonic acidGenerator
4-Toluenesulfonic acidGenerator
4-ToluenesulphonateGenerator
4-Toluenesulphonic acidGenerator
p-Toluene sulfonic acidGenerator
p-Toluene sulphonateGenerator
p-Toluene sulphonic acidGenerator
p-Toluenesulfonic acidGenerator
p-ToluenesulphonateGenerator
p-Toluenesulphonic acidGenerator
Tosylic acidGenerator
Toluene-4-sulfonic acidGenerator
Toluene-4-sulphonateGenerator
Toluene-4-sulphonic acidGenerator
4-Methylbenzene-1-sulfonic acidGenerator
4-Methylbenzene-1-sulphonateGenerator
4-Methylbenzene-1-sulphonic acidGenerator
Molecular FormulaC7H7O3S
Average Mass171.19
Monoisotopic Mass171.012138839
IUPAC Name4-methylbenzene-1-sulfonate
Traditional Nametosylate
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)S([O-])(=O)=O
InChI Identifier
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1
InChI KeyJOXIMZWYDAKGHI-UHFFFAOYSA-M