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

• ChemBase ID: 255029
• Molecular Formular: C5H6ClNO3S
• Molecular Mass: 195.62404
• Monoisotopic Mass: 194.97569174
• SMILES: S(=O)(=O)(Cc1noc(c1)C)Cl
• Canonical SMILES: Cc1onc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C5H6ClNO3S/c1-4-2-5(7-10-4)3-11(6,8)9/h2H,3H2,1H3
• InChIKey: WOWWVNYKESDXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971383
• PubChem SID: 164310939
• PubChem CID: 43423546

CALCULATED PROPERTIES

• Acid pKa: 15.583308
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63164103
• LogD (pH = 7.4): 0.6316421
• Log P: 0.6316421
• Molar Refractivity: 41.1567 cm^3
• Polarizability: 16.230648 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): -1.317

Product Information

• Purity: 95%