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>
M2MDB006371

> <DATABASE_NAME>
M2MDB

> <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

> <MET_ID>
ECMDB24254

> <GENERIC_NAME>
ethanesulfonate

$$$$