Mrv1652306031609062D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045338

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)

> <INCHI_KEY>
ZSHHRBYVHTVRFK-UHFFFAOYSA-N

> <FORMULA>
C7H5Cl2NO4S

> <MOLECULAR_WEIGHT>
270.08

> <EXACT_MASS>
268.9316342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
22.09865206416024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4449488463333333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.61050389446755

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.800465515499799

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
55.081700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloro-5-sulfamoylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-dichloro-5-sulfamoylbenzoic acid

> <CAS>
2736-23-4

$$$$