Mrv0541 05061309172D          

 27 30  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.8243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.6195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015635

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H

> <INCHI_KEY>
WWAABJGNHFGXSJ-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl2O5S

> <MOLECULAR_WEIGHT>
423.267

> <EXACT_MASS>
421.978249598

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09537113514246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.3167812843333335

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.198990502575075

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5969304911472575

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7291435038529395

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
103.72639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophenol red

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015635

> <GENERIC_NAME>
Chlorophenol red

$$$$