Mrv1572004191603152D          

 38 39  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    4.3974    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 33 20  1  4  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011455

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

> <INCHI_KEY>
ZGNITFSDLCMLGI-UHFFFAOYSA-N

> <FORMULA>
C23H22F7IN2O4S

> <MOLECULAR_WEIGHT>
682.39

> <EXACT_MASS>
682.02332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40211993011352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.795731464666666

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.829653470857842

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.322287422414706

> <JCHEM_PKA_STRONGEST_BASIC>
2.370888611202196

> <JCHEM_POLAR_SURFACE_AREA>
95.82999999999998

> <JCHEM_REFRACTIVITY>
137.20020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Benzenedicarboxamide, N2-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N1-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]-

> <CAS>
272451-65-7

> <SYNONYMS>
Flubendiamide; N1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-N2-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1,2-dicarboxamide

> <TYPES>
PFAS

$$$$