Mrv0541 11231310002D          

 14 14  0  0  0  0            999 V2000
    8.4167   -6.5048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -3.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -2.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -1.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -5.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020689

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)

> <INCHI_KEY>
AZEPYUPSYWCRBG-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN2O3S

> <MOLECULAR_WEIGHT>
234.66

> <EXACT_MASS>
233.986590497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67572603227857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-chlorobenzenesulfonyl)urea

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.8383840339999998

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.12141997137737

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.383487962704327

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
51.26330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobenzenesulfonylurea

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(4-Chlorobenzenesulfonyl)urea

> <CAS>
22663-37-2

> <SYNONYMS>
p-Chlorobenzene sulfonyl urea

$$$$