Mrv2104 03172208372D          

 15 15  0  0  0  0            999 V2000
    1.0718   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    2.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.1179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002388

> <DATABASE_NAME>
phytohub

> <SMILES>
OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

> <INCHI_KEY>
VNPXBLBTQUFCHO-UHFFFAOYSA-N

> <FORMULA>
C8H10O6S

> <MOLECULAR_WEIGHT>
234.22

> <EXACT_MASS>
234.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000599592990583

> <JCHEM_AVERAGE_POLARIZABILITY>
21.016962120536345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.9102524367268274

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.221883233726068

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1855462663933127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4306243104442027

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
51.5825

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$