Molecule ID: 15461303

IUPAC Name: 2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile

Description: The molecule is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone.

SMILES: CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]

InChI: InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3

Molecular Properties:
- Polar Surface Area: 100.0 Ų
- LogP: 2.0