
  Mrv0541 02231219482D          

  7  6  0  0  0  0            999 V2000
   25.0343   -8.8817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3198   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1777   -8.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6218   -8.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4468   -9.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7488   -8.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4633   -8.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001641

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
SUMDYPCJJOFFON-UHFFFAOYSA-N

> <FORMULA>
C2H6O4S

> <MOLECULAR_WEIGHT>
126.132

> <EXACT_MASS>
125.99867937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.432092149920022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.909391904223454

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.11989502666312

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.443707513577011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8786483116308847

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
22.947599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium isethionate

> <JCHEM_VEBER_RULE>
0

$$$$
