Mrv1902 02221917512D          

 11 11  0  0  0  0            999 V2000
    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   -0.4125    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  0  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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  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  END
> <DATABASE_ID>
DB14739

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)S(O)(=O)=O

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

> <INCHI_KEY>
FEPBITJSIHRMRT-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.17

> <EXACT_MASS>
173.998679847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.195147292304798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
0.8505872109999998

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.874532767164643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5869717901177323

> <JCHEM_PKA_STRONGEST_BASIC>
-6.104132629957409

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.6614

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2(3H)-benzothiazolethione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14739

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenolsulfonic acid

> <SYNONYMS>
4-hydroxybenzenesulfonic acid; 4-Sulfophenol; p-Phenolsulfonic acid; Phenolsulfonic acid; Sulfocarbolic acid

> <PRODUCTS>
DEBACTEROL Canker Sore Pain Relief

> <SALTS>
Sodium p-phenolsulfonate dihydrate

$$$$