Mrv2104 06072104292D          

 14 14  0  0  0  0            999 V2000
    2.2110    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.1236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    2.1236    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
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001373

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)

> <INCHI_KEY>
VCRXMIQBQGCAAL-UHFFFAOYSA-N

> <FORMULA>
C8H10O5S

> <MOLECULAR_WEIGHT>
218.22

> <EXACT_MASS>
218.024894596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000000441533

> <JCHEM_AVERAGE_POLARIZABILITY>
20.269235063349946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.1382723147390115

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.886033636075629

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.002915678106377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4224113856573446

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
49.601600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$