Mrv1572004191602152D          

 19 20  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    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  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008136

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(C=C1)S(=O)(=O)C1=C(Cl)C=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

> <INCHI_KEY>
MLGCXEBRWGEOQX-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4O2S

> <MOLECULAR_WEIGHT>
356.04

> <EXACT_MASS>
353.8842614

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.15333082565461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(4-chlorobenzenesulfonyl)benzene

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.344259165333333

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
78.80939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
duphar

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tetradifon

> <CAS>
116-29-0

> <SYNONYMS>
1,2,4-trichloro-5-(4-chlorobenzenesulfonyl)benzene

$$$$