Mrv1652303102016582D          

 18 19  0  0  0  0            999 V2000
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -7.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -7.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -6.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -6.7704    0.0000 S   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
  5  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093652

> <DATABASE_NAME>
foodb

> <SMILES>
OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)

> <INCHI_KEY>
DPRDYFJWDRNYAZ-UHFFFAOYSA-N

> <FORMULA>
C11H12O6S

> <MOLECULAR_WEIGHT>
272.274

> <EXACT_MASS>
272.035458806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.060906429652334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
1.4435740299999997

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9812497991221525

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043280594324714

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
61.3186

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093652

> <GENERIC_NAME>
5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-sulfate

$$$$