Mrv1652306031607422D          

 23 24  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    0.7145    6.1875    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
    2.1434    7.8375    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
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044113

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCS(=O)(=O)NC1=C(OC2=C(Cl)C=C(Cl)C=C2)C=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl5NO3S/c14-6-23(20,21)19-11-4-8(16)9(17)5-13(11)22-12-2-1-7(15)3-10(12)18/h1-5,19H,6H2

> <INCHI_KEY>
SSDAVCCIXBPIFL-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl5NO3S

> <MOLECULAR_WEIGHT>
435.52

> <EXACT_MASS>
432.8667528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43569395337097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.036220964666667

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.47292592690395

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.214177328269475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7470896958075346

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
92.91219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

$$$$