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

• ChemBase ID: 284427
• Molecular Formular: C5H6ClNO3S
• Molecular Mass: 195.62404
• Monoisotopic Mass: 194.97569174
• SMILES: S(=O)(=O)(Cc1onc(c1)C)Cl
• Canonical SMILES: Cc1noc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C5H6ClNO3S/c1-4-2-5(10-7-4)3-11(6,8)9/h2H,3H2,1H3
• InChIKey: FDPJZSWTOPFDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731115
• PubChem SID: 180669958
• PubChem CID: 56828033

CALCULATED PROPERTIES

• Acid pKa: 15.032975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09759756
• LogD (pH = 7.4): 0.097601704
• Log P: 0.09760177
• Molar Refractivity: 40.7506 cm^3
• Polarizability: 16.228594 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.317

Product Information

• Purity: 95%