(1S,2R)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)(2,3,3-2H3)propan-1-ol

• ChemBase ID: 169007
• Molecular Formular: C10H14FNO3S
• Molecular Mass: 247.2864632
• Monoisotopic Mass: 247.06784253
• SMILES: c1cc(ccc1[C@@H]([C@@H](N)CF)O)S(=O)(=O)C
• Canonical SMILES: FC[C@@H]([C@H](c1ccc(cc1)S(=O)(=O)C)O)N
• InChI: InChI=1S/C10H14FNO3S/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/t9-,10-/m0/s1
• InChIKey: XLSYLQDVLAXIKK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)(2,3,3-^2H₃)propan-1-ol
• IUPAC Traditional name: (1S,2R)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)(2,3,3-^2H₃)propan-1-ol
• Synonyms: (αS)-α-[(1R)-1-Αmino-2-fluoroethyl]-4-(methylsulfonyl)benzenemethanol-d3; ent-Florfenicol Amine-d3

Database IDs

• PubChem SID: 162263139
• PubChem CID: 71316772

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: 23.739668 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 107-109°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F405773

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