Mrv1652305261923572D          

 17 17  0  0  0  0            999 V2000
   26.4507  -10.6623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.4171  -11.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0919  -14.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4617   -9.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2558  -11.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6689  -15.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5359  -10.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3880  -10.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6554  -11.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0175  -11.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1207  -15.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717  -13.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6534  -14.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6686  -12.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717  -13.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9400  -13.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9488  -13.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023144

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)

> <INCHI_KEY>
SBKADJXSGGTEPN-UHFFFAOYSA-N

> <FORMULA>
C9H12O7S

> <MOLECULAR_WEIGHT>
264.252

> <EXACT_MASS>
264.030373428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.991414336457872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.7051077576307876

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.90814763308914

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0316774023138544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0130487270565185

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
57.272300000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mhpg-sulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023144

> <GENERIC_NAME>
3-Methoxy-4-Hydroxyphenylglycol sulfate

$$$$