(5-methyl-1,2-oxazol-3-yl)methanesulfonyl fluoride

• ChemBase ID: 273020
• Molecular Formular: C5H6FNO3S
• Molecular Mass: 179.1694432
• Monoisotopic Mass: 179.00524228
• SMILES: S(=O)(=O)(Cc1noc(c1)C)F
• Canonical SMILES: Cc1onc(c1)CS(=O)(=O)F
• InChI: InChI=1S/C5H6FNO3S/c1-4-2-5(7-10-4)3-11(6,8)9/h2H,3H2,1H3
• InChIKey: DXOWYDLFFKYMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,2-oxazol-3-yl)methanesulfonyl fluoride
• IUPAC Traditional name: (5-methyl-1,2-oxazol-3-yl)methanesulfonyl fluoride
• Synonyms: (5-methyl-1,2-oxazol-3-yl)methanesulfonyl fluoride

Database IDs

• MDL Number: MFCD18483245
• PubChem SID: 164328930
• PubChem CID: 54592715

CALCULATED PROPERTIES

• Acid pKa: 15.056524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34405187
• LogD (pH = 7.4): 0.34405285
• Log P: 0.34405288
• Molar Refractivity: 36.5217 cm^3
• Polarizability: 14.1429 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.072

Product Information

• Purity: 95%