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 |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00162 | trifluoromethylbenzene |
|
c1ccc(cc1)C(F)(F)F | 0.0172 |
| FDBF06260 | 1,2-oxazole-4-carbaldehyde |
|
c1(conc1)C=O | 0.0007 |
| FDBF06261 | 5-cyclopropyl-1,2-oxazole |
|
c1c(onc1)C1CC1 | 0.0007 |
| FDBF06264 | 5-cyclopropyl-1,2-oxazole-4-carbaldehyde |
|
c1(c(onc1)C1CC1)C=O | 0.0007 |
| FDBF06268 | 4-(trifluoromethyl)benzaldehyde |
|
c1c(ccc(c1)C(F)(F)F)C=O | 0.0007 |
16 ,
2
