Mrv1902 02221917572D          

 14 11  0  0  0  0            999 V2000
   -0.6053    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    1.2376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.5786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8099   -0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -1.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
DBSALT002840

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].OC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4,7H,(H,8,9,10);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
SXONATFNYJWFNK-UHFFFAOYSA-M

> <FORMULA>
C6H9NaO6S

> <MOLECULAR_WEIGHT>
232.18

> <EXACT_MASS>
232.00175346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.869418896046911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-hydroxybenzene-1-sulfonate dihydrate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8505872109999998

> <ALOGPS_LOGS>
-1.22

> <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>
77.43

> <JCHEM_REFRACTIVITY>
37.5397

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002840

> <NAME>
Sodium p-phenolsulfonate dihydrate

> <DRUG_DRUGBANK_ID>
DB14739

> <DRUG_NAME>
Phenolsulfonic acid

> <CAS_NUMBER>
10580-19-5

> <UNII>
5NH81N759Q

$$$$