Mrv1572004191601272D          

 28 29  0  0  0  0            999 V2000
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    4.5375    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
   -2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  2  0  0  0  0
 27  9  1  0  0  0  0
 27 13  1  0  0  0  0
 28  1  1  0  0  0  0
 20 28  1  4  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004559

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)N=C(O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)

> <INCHI_KEY>
BGZZWXTVIYUUEY-UHFFFAOYSA-N

> <FORMULA>
C15H10ClF3N2O6S

> <MOLECULAR_WEIGHT>
438.76

> <EXACT_MASS>
437.9900194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.561423858577704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methanesulfonyl-2-nitrobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.5971985626666663

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.335075408779084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5668311264096766

> <JCHEM_POLAR_SURFACE_AREA>
121.77999999999999

> <JCHEM_REFRACTIVITY>
92.969

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methanesulfonyl-2-nitrobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(2-Chloro-4-(trifluoromethyl)phenoxy)-N-methylsulf|

> <CAS>
72178-02-0

> <SYNONYMS>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methanesulfonyl-2-nitrobenzamide; Fomesafen; fomesafen

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