Mrv2104 12022216362D          

 15 15  0  0  0  0            999 V2000
   -0.3572    1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    2.1600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    2.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    2.8420    0.0000 O   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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002288

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1

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

> <INCHI_KEY>
IIODELUADFSHIZ-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>
-1.9998153569774773

> <JCHEM_AVERAGE_POLARIZABILITY>
20.01849551570762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(sulfooxy)phenyl]acetic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
0.8321154373333334

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.266413791879132

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.20249925048582

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
49.33830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(sulfooxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$