98645-45-5.mol
  Mrv0541 07221312522D          

 11 11  0  0  0  0            999 V2000
   -1.2486    0.0019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.0140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015671

> <DATABASE_NAME>
chemdb

> <SMILES>
NS(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
HHHDJHHNEURCNV-UHFFFAOYSA-N

> <FORMULA>
C6H6ClNO2S

> <MOLECULAR_WEIGHT>
191.635

> <EXACT_MASS>
190.980776838

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08141327676406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.1833212619999998

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.684289159502255

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
43.020700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Chlorobenzenesulfonamide

> <CAS>
98-64-6

$$$$