Mrv1652306031606342D          

 36 37  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    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
    5.0013   -1.2375    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
    5.0013   -0.4125    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 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
    5.0013    2.8875    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
    3.5724   -0.4125    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
    1.4289    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.1914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  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 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 32 20  1  4  0  0  0
 33 18  2  0  0  0  0
 34 19  1  0  0  0  0
 36  4  1  0  0  0  0
 36 12  1  0  0  0  0
 36 35  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043070

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC=C1NC(=O)C1=CC=CC=C1C(O)=NC(C)(C)CS(C)=O)C(F)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H23F7N2O3S/c1-13-11-14(21(24,22(25,26)27)23(28,29)30)9-10-17(13)31-18(33)15-7-5-6-8-16(15)19(34)32-20(2,3)12-36(4)35/h5-11H,12H2,1-4H3,(H,31,33)(H,32,34)

> <INCHI_KEY>
BMWUVXGFZUPLIC-UHFFFAOYSA-N

> <FORMULA>
C23H23F7N2O3S

> <MOLECULAR_WEIGHT>
540.5

> <EXACT_MASS>
540.131760924

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03285221880549

> <JCHEM_BIOAVAILABILITY>
1

> <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}-N-(1-methanesulfinyl-2-methylpropan-2-yl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.759893082333335

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.281722843987229

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.203331347282262

> <JCHEM_PKA_STRONGEST_BASIC>
3.415764731982974

> <JCHEM_POLAR_SURFACE_AREA>
78.75999999999999

> <JCHEM_REFRACTIVITY>
124.6093

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
371771-07-2

> <TYPES>
PFAS

$$$$