Mrv0541 02231219092D          

 16 16  0  0  0  0            999 V2000
   15.4770   -9.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3336   -9.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1916  -11.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626  -12.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626   -9.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482   -9.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770  -11.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482  -11.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626  -11.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770  -13.1318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1916  -13.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8896  -12.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0646  -13.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001474

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)

> <INCHI_KEY>
MFYFKAXYRXODPL-UHFFFAOYSA-N

> <FORMULA>
C8H10O7S

> <MOLECULAR_WEIGHT>
250.226

> <EXACT_MASS>
250.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.876329581849465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.8885323076361054

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.011547738856665

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.288904835229073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995020314488138

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
52.790000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001474

> <GENERIC_NAME>
3,4-Dihydroxyphenylglycol O-sulfate

> <SYNONYMS>
3,4-Dihydroxyphenylethylene glycol sulfate; 3,4-Dihydroxyphenylglycol O-sulfate

$$$$