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

• ChemBase ID: 157660
• Molecular Formular: C10H14FNO3S
• Molecular Mass: 247.2864632
• Monoisotopic Mass: 247.06784253
• SMILES: CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CF)N)O
• 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-/m1/s1
• InChIKey: XLSYLQDVLAXIKK-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol
• IUPAC Traditional name: (1R,2S)-2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol
• Synonyms: (αR)-α-[(1S)-1-Amino-2-fluoroethyl]-4-(methylsulfonyl)benzenemethanol; D-(-)-threo-2-Amino-3-fluoro-1-[4-(methylsulfonyl)phenyl]-1-propanol; Florfenicol amine

Database IDs

• CAS Number: 76639-93-5
• MDL Number: MFCD19704818
• PubChem SID: 162251797
• PubChem CID: 156406

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

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C10H14FNO3S

DETAILS

Sigma Aldrich - 32492

Legal Information
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