2,2,2-trichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

• ChemBase ID: 178942
• Molecular Formular: C12H13Cl3FNO4S
• Molecular Mass: 392.6583232
• Monoisotopic Mass: 390.96149016
• SMILES: c1cc(ccc1[C@H]([C@H](NC(=O)C(Cl)(Cl)Cl)CF)O)S(=O)(=O)C
• Canonical SMILES: FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C12H13Cl3FNO4S/c1-22(20,21)8-4-2-7(3-5-8)10(18)9(6-16)17-11(19)12(13,14)15/h2-5,9-10,18H,6H2,1H3,(H,17,19)/t9-,10-/m1/s1
• InChIKey: ULRAZOSFWARISO-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
• Synonyms: N-Trichloroacetyl Florfenicol Amine

Database IDs

• PubChem SID: 164234852
• PubChem CID: 29987665

CALCULATED PROPERTIES

• Acid pKa: 4.556377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4518949
• LogD (pH = 7.4): 0.20283777
• Log P: 1.1409798
• Molar Refractivity: 83.7263 cm^3
• Polarizability: 32.972015 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T774075

Florfenicol Amine derivative.