Mrv1533006081513442D
6 5 0 0 0 0 999 V2000
-0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 0.2062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
M CHG 1 6 -1
M END
> <DATABASE_ID>
MMDBc0032174
> <DATABASE_NAME>
MIME
> <SMILES>
CCS([O-])(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
> <INCHI_KEY>
CCIVGXIOQKPBKL-UHFFFAOYSA-M
> <FORMULA>
C2H5O3S
> <MOLECULAR_WEIGHT>
109.12
> <EXACT_MASS>
108.996488775
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
9.085788571287534
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethanesulfonate
> <ALOGPS_LOGP>
-0.51
> <JCHEM_LOGP>
-0.45137639666666673
> <ALOGPS_LOGS>
-0.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.298336769576049
> <JCHEM_POLAR_SURFACE_AREA>
57.2
> <JCHEM_REFRACTIVITY>
20.282200000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.38e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethanesulfonate
> <JCHEM_VEBER_RULE>
0
$$$$