Molecule ID: 5459980

IUPAC Name: 3-(4-bromophenyl)sulfanyl-2-oxopropanoate

Description: The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate and a bromobenzene. It is a conjugate base of a (4-bromophenylsulfanyl)pyruvic acid.

SMILES: O=C([O-])C(=O)CSc1ccc(Br)cc1

SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1

Molecular Properties:
- Polar Surface Area: 82.5 Ų
- LogP: 3.2