Mrv1572004251606432D          

 12 11  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
CHEM009822

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OS(=O)(=O)C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S.Na/c7-5-3-1-2-4-6(5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1

> <INCHI_KEY>
BLXAGSNYHSQSRC-UHFFFAOYSA-M

> <FORMULA>
C6H5NaO4S

> <MOLECULAR_WEIGHT>
196.15

> <EXACT_MASS>
195.9806241

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.685381534544833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-sulfobenzen-1-olate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
1.5005872109999998

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.661946272681092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.587012153988118

> <JCHEM_PKA_STRONGEST_BASIC>
-6.482588222561081

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
49.2117

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-sulfobenzenolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
sodium Phenolsulfonate

> <CAS>
1300-51-2

$$$$