Mrv2104 12022216342D          

 15 15  0  0  0  0            999 V2000
   -0.7144    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.1177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002287

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13)

> <INCHI_KEY>
BVUMIHICABFWGS-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003178409885868

> <JCHEM_AVERAGE_POLARIZABILITY>
20.28907697313951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sulfo 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
0.8321154373333334

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.496407427414905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1135936120969725

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9585573294338

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
49.6251

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$