Molecule ID: 138388114

IUPAC Name: 3-[(2-chloro-4-methylsulfonylphenyl)-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione

Description: The molecule is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol.

SMILES: CS(=O)(=O)c1ccc(C(O)=C2C(=O)C3CCC(C3)C2=O)c(Cl)c1

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

InChI: InChI=1S/C16H15ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,20H,2-3,6H2,1H3

Molecular Properties:
- Polar Surface Area: 96.9 Ų
- LogP: 2.5