Mrv1652306031609262D          

 19 19  0  0  0  0            999 V2000
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015091

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)

> <INCHI_KEY>
GLKZGJGPYOFPKV-UHFFFAOYSA-N

> <FORMULA>
C13H19NO4S

> <MOLECULAR_WEIGHT>
285.36

> <EXACT_MASS>
285.10347927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.049098170999407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-methylbenzenesulfonamido)hexanoic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
2.209168620333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.404057917691377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539276541160872

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
72.8948

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-methylbenzenesulfonamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-(((4-Methylphenyl)sulphonyl)amino)hexanoic acid

> <CAS>
78521-39-8

> <SYNONYMS>
6-[[(4-methylphenyl)sulphonyl]amino]hexanoic acid

$$$$