Molecule ID: 91760

IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione

Description: The molecule is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a sulfone, a member of cyclohexanones and a beta-triketone.

SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][Cl][=C][Ring1][P]

InChI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

Molecular Properties:
- Polar Surface Area: 93.7 Ų
- LogP: 1.5