Mrv1652306031606422D          

 15 15  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
    1.4289    0.8250    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   -1.2375    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
    0.7145    1.2375    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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043206

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClO3S/c1-6-9(15(3,13)14)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3

> <INCHI_KEY>
KLJPFWVJHXRIPL-UHFFFAOYSA-N

> <FORMULA>
C10H11ClO3S

> <MOLECULAR_WEIGHT>
246.71

> <EXACT_MASS>
246.0117431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69101091529827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chloro-4-methanesulfonyl-3-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.488667942666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.687901287381163

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.185056954688758

> <JCHEM_PKA_STRONGEST_BASIC>
-7.534297433919081

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
60.310400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-chloro-4-methanesulfonyl-3-methylphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2-Chloro-4-methanesulphonyl-3-methyl-phenyl)ethanone

> <CAS>
181997-72-8

$$$$