IUPAC name
(5-cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
SMILES
CS(=O)(=O)c1cc(ccc1C(=O)c1cnoc1C1CC1)C(F)(F)F
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
isoxaflutole
IUPAC name
(5-cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
SMILES
CS(=O)(=O)c1cc(ccc1C(=O)c1cnoc1C1CC1)C(F)(F)F
INCHI
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
FORMULA
C15H12F3NO4S
Common name
isoxaflutole
IUPAC name
(5-cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
Molecular weight
359.320
clogP
3.582
clogS
-4.851
HBond Acceptor
5
HBond Donor
0
Total Polar Surface Area
77.24
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00259 | cyclopropane |
|
C1CC1 | 0.0175 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00381 | methylsulfonylbenzene |
|
c1(ccccc1)S(=O)(=O)C | 0.0014 |
| FDBF01007 | benzaldehyde |
|
c1(ccccc1)C=O | 0.0086 |
| FDBF02579 | isoxazole |
|
n1ccco1 | 0.0017 |
| FDBF06266 | 1-methylsulfonyl-3-(trifluoromethyl)benzene |
|
CS(=O)(=O)c1cccc(c1)C(F)(F)F | 0.0007 |
| FDBF06267 | 2-methylsulfonylbenzaldehyde |
|
CS(=O)(=O)c1c(cccc1)C=O | 0.0007 |
| FDBF06269 | 1,2-oxazol-4-yl(phenyl)methanone |
|
c1c(cccc1)C(=O)c1conc1 | 0.0003 |
| FDBF06270 | 2-methylsulfonyl-4-(trifluoromethyl)benzaldehyde |
|
CS(=O)(=O)c1c(ccc(c1)C(F)(F)F)C=O | 0.0007 |
16 ,
2
