Mrv1652304062013142D          

 16 16  0  0  0  0            999 V2000
   -1.3554    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    1.8503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096196

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O7S/c1-14-5-2-3-6(7(9)4-5)8(10)15-16(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)

> <INCHI_KEY>
DCXMBZPFKOPATQ-UHFFFAOYSA-N

> <FORMULA>
C8H10O7S

> <MOLECULAR_WEIGHT>
250.226

> <EXACT_MASS>
250.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.013793827633506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
0.4354212876666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.56072788144854

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.202795152927189

> <JCHEM_PKA_STRONGEST_BASIC>
-4.724942486319233

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
52.3397

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy(2-hydroxy-4-methoxyphenyl)methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096196

> <GENERIC_NAME>
Hydroxymethoxyphenylcarboxylic acid-O-sulphate

$$$$