Molecule ID: 23634402

IUPAC Name: (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

Description: The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1R,5S)-benzobicyclon.

SMILES: CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@@H]3CC[C@@H](C3)C2=O)c(Cl)c1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#C][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3/t13-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 4.4