Molecule ID: 74427955

IUPAC Name: 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone.

SMILES: O=C1C=CC(C(Cl)C(=O)[O-])O1

SELFIES: [O][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][Cl][C][=Branch1][C][=O][O-1][O][Ring1][#Branch2]

InChI: InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 1.1