Mrv1652306031608252D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044619

> <DATABASE_NAME>
chemdb

> <SMILES>
NS(=O)(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)

> <INCHI_KEY>
RKLQLYBJAZBSEU-UHFFFAOYSA-N

> <FORMULA>
C4H4ClNO2S2

> <MOLECULAR_WEIGHT>
197.65

> <EXACT_MASS>
196.9371984

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
16.625475808773786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chlorothiophene-2-sulfonamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.2957551583333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.263385191696061

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
38.44630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chlorothiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Chlorothiophene-2-Sulfonamide

> <CAS>
53595-66-7

$$$$