Mrv1533006071509432D          
 
  9  8  0  0  0  0            999 V2000
   10.6246   -9.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3775  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -9.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363  -10.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -8.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363  -11.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -10.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005866

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(CS(O)(=O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)

> <INCHI_KEY>
GVEIZEMJOBQMCQ-UHFFFAOYSA-N

> <FORMULA>
C3H6O5S

> <MOLECULAR_WEIGHT>
154.14

> <EXACT_MASS>
153.993594467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.190019626962073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxopropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-1.9669630196666663

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.971499798651767

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5127590732899767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.817562717511117

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
27.8521

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxopropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23905

> <GENERIC_NAME>
2-Hydroxy-3-oxopropane-1-sulfonate

$$$$