Mrv1652303102016572D          

 14 14  0  0  0  0            999 V2000
    0.2551   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.6794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -2.0919    0.0000 O   0  0  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  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031313

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <INCHI_KEY>
RJTYSXVYCZAUHE-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.184

> <EXACT_MASS>
217.988508614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.274947234483605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
0.851950056

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224170856366528

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5663350291443185

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
45.28690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031313

> <GENERIC_NAME>
4-hydroxybenzoic acid 4-O-sulphate

$$$$