(1S,2R)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol hydrochloride

• ChemBase ID: 169005
• Molecular Formular: C10H15ClFNO3S
• Molecular Mass: 283.7474032
• Monoisotopic Mass: 283.04452025
• SMILES: c1cc(ccc1[C@@H]([C@@H](N)CF)O)S(=O)(=O)C.Cl
• Canonical SMILES: FC[C@@H]([C@H](c1ccc(cc1)S(=O)(=O)C)O)N.Cl
• InChI: InChI=1S/C10H14FNO3S.ClH/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11;/h2-5,9-10,13H,6,12H2,1H3;1H/t9-,10-;/m0./s1
• InChIKey: HWPBPTAOXVIKGI-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2R)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol hydrochloride
• Synonyms: (αS)-α-[(1R)-1-Αmino-2-fluoroethyl]-4-(methylsulfonyl)benzenemethanol Hydrochloride; ent-Florfenicol Amine Hydrochloride

Database IDs

• PubChem SID: 162263137
• PubChem CID: 71316769

CALCULATED PROPERTIES

• Acid pKa: 13.639284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5781906
• LogD (pH = 7.4): -0.90951693
• Log P: -0.43025532
• Molar Refractivity: 58.7679 cm^3
• Polarizability: 23.741104 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F405771

An intermediate of the enantiomer of Florfenicol (F405750), an antibacterial agent.