[(4R,5R)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

• ChemBase ID: 167651
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: C1(=N[C@@H]([C@H](O1)c1ccc(cc1)S(=O)(=O)C)CO)c1ccccc1
• Canonical SMILES: OC[C@H]1N=C(O[C@@H]1c1ccc(cc1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H17NO4S/c1-23(20,21)14-9-7-12(8-10-14)16-15(11-19)18-17(22-16)13-5-3-2-4-6-13/h2-10,15-16,19H,11H2,1H3/t15-,16-/m1/s1
• InChIKey: BOCXPQQPWOKDFW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R,5R)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
• IUPAC Traditional name: [(4R,5R)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
• Synonyms: (4R-trans)-4,5-Dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-4-oxazolemethanol; D-threo-4,5-Dihydro-5-(4-methylsulfonylphenyl)-2-phenyl-4-oxazole-methanol; (4R,5R)-4,5-Dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-4-oxazolemethanol

Database IDs

• CAS Number: 96795-00-5
• PubChem SID: 162261784
• PubChem CID: 14760452

CALCULATED PROPERTIES

• Acid pKa: 14.714427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8025701
• LogD (pH = 7.4): 1.8026811
• Log P: 1.8026825
• Molar Refractivity: 87.5859 cm^3
• Polarizability: 34.562424 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D449220

Intermediate in the preparation of Florfenicol.