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

• ChemBase ID: 273022
• Molecular Formular: C5H6FNO3S
• Molecular Mass: 179.1694432
• Monoisotopic Mass: 179.00524228
• SMILES: S(=O)(=O)(Cc1onc(c1)C)F
• Canonical SMILES: Cc1noc(c1)CS(=O)(=O)F
• InChI: InChI=1S/C5H6FNO3S/c1-4-2-5(10-7-4)3-11(6,8)9/h2H,3H2,1H3
• InChIKey: CRFCEWRRXWQGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483246
• PubChem SID: 164328932
• PubChem CID: 54592716

CALCULATED PROPERTIES

• Acid pKa: 14.506022
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18999162
• LogD (pH = 7.4): -0.18998757
• Log P: -0.18998748
• Molar Refractivity: 36.1156 cm^3
• Polarizability: 14.140879 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.072

Product Information

• Purity: 95%