Molecule ID: 114811

IUPAC Name: 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

Description: The molecule is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid.

SMILES: CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)N=C(O)C(Cl)Cl)cc1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][=C][Branch1][C][O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]

InChI: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 91.8 Ų
- LogP: 0.8