129883851
  Mrv2104 02162409482D          

 24 24  0  0  1  0            999 V2000
    3.7934    1.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -2.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    1.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
  4 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002906

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C([H])(OS(O)(=O)=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c1-5(14-15(11,12)13)6-2-7(9)4-8(10)3-6/h2-5,9-10H,1H3,(H,11,12,13)

> <INCHI_KEY>
XNDWVDBWTFTAHQ-UHFFFAOYSA-N

> <FORMULA>
C8H10O6S

> <MOLECULAR_WEIGHT>
234.22

> <EXACT_MASS>
234.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0085798856046457

> <JCHEM_AVERAGE_POLARIZABILITY>
21.094655941736228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(3,5-dihydroxyphenyl)ethoxy]sulfonic acid

> <JCHEM_LOGP>
1.0703261979999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.092201242333873

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.093448996073329

> <JCHEM_PKA_STRONGEST_BASIC>
-5.677619193678538

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
51.24630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,5-dihydroxyphenyl)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$