Molecule ID: 51556

IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide

Description: The molecule is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a N-sulfonylcarboxamide, a C-nitro compound, an organofluorine compound, a member of monochlorobenzenes and a member of phenols. It is a conjugate acid of a fomesafen(1-).

SMILES: CS(=O)(=O)N=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 2.4