(4S,5R)-4-[fluoro(2H2)methyl]-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro(4-2H)-1,3-oxazole

• ChemBase ID: 169153
• Molecular Formular: C17H16FNO3S
• Molecular Mass: 333.3772432
• Monoisotopic Mass: 333.0834926
• SMILES: O1[C@@H]([C@H](N=C1c1ccccc1)CF)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: FC[C@H]1N=C(O[C@@H]1c1ccc(cc1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H16FNO3S/c1-23(20,21)14-9-7-12(8-10-14)16-15(11-18)19-17(22-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
• InChIKey: AMZCJDBNQOWJJF-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-4-[fluoro(^2H₂)methyl]-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro(4-^2H)-1,3-oxazole
• IUPAC Traditional name: (4S,5R)-4-[fluoro(^2H₂)methyl]-5-(4-methanesulfonylphenyl)-2-phenyl(4-^2H)-5H-1,3-oxazole
• Synonyms: (4S-trans)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3; (4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole-d3

Database IDs

• CAS Number: 1246818-78-9
• PubChem SID: 162263285
• PubChem CID: 71316845

CALCULATED PROPERTIES

• Acid pKa: 14.745109
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6937177
• LogD (pH = 7.4): 2.6937735
• Log P: 2.6937742
• Molar Refractivity: 85.8938 cm^3
• Polarizability: 33.644306 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F593642

A labelled intermediate used in the synthesis of Florfenicol (F405750) and its analogues.