Molecule ID: 85445

IUPAC Name: (2S)-2-(4-chloro-2-methylphenoxy)propanoic acid

Description: The molecule is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop.

SMILES: Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O

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

InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.1