Mrv1652305171918082D          

 17 17  0  0  0  0            999 V2000
    0.4623   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.3640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000559

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
WUFPNASKMLJSND-UHFFFAOYSA-N

> <FORMULA>
C9H12O7S

> <MOLECULAR_WEIGHT>
264.252

> <EXACT_MASS>
264.030373428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.13747865811394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.332060503943936

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.577524923977883

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1819721017725877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9953544579511524

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
57.2723

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mopeg sulfate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000559

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

> <SYNONYMS>
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate; (3-Methoxy-4-hydroxyphenyl)glycol O-sulfate; (3-Methoxy-4-hydroxyphenyl)glycol sulfate ester; 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate; 3-Methoxy-4-hydroxyphenylethyleneglycol sulfic acid; 3-Methoxy-4-hydroxyphenylglycol 4-sulfate; MOPEG sulfate

$$$$