Mrv1652306031608512D          

 18 18  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -0.7145    2.8875    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
    0.0000    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
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045132

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCS(=O)(=O)NC1=C(F)C(C(O)=O)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)

> <INCHI_KEY>
RTAWCKGXCGSFJI-UHFFFAOYSA-N

> <FORMULA>
C10H11F2NO4S

> <MOLECULAR_WEIGHT>
279.26

> <EXACT_MASS>
279.037685338

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39150205335084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-difluoro-3-(propane-1-sulfonamido)benzoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.3208913463333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.053917822298065

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.411666770974268

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
59.826600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-difluoro-3-(propane-1-sulfonamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,6-difluoro-3-[(propylsulfonyl)amino]benzoic acid

> <CAS>
1103234-56-5

$$$$