Mrv1652306031609352D          

 15 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045697

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C2C=C(C=CC2=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)

> <INCHI_KEY>
VVPHSMHEYVOVLH-UHFFFAOYSA-N

> <FORMULA>
C10H8O4S

> <MOLECULAR_WEIGHT>
224.23

> <EXACT_MASS>
224.014329912

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1839932214359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxynaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
1.840063967666666

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.77719822081841

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.03845684358631

> <JCHEM_PKA_STRONGEST_BASIC>
-5.497343008222608

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
55.11160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxynaphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-chlorothymol-2-sulfonic acid

> <CAS>
93-01-6

$$$$