(dimethyl-1,2-oxazol-4-yl)methanesulfonyl chloride

• ChemBase ID: 259780
• Molecular Formular: C6H8ClNO3S
• Molecular Mass: 209.65062
• Monoisotopic Mass: 208.9913418
• SMILES: c1(c(onc1C)C)CS(=O)(=O)Cl
• Canonical SMILES: Cc1onc(c1CS(=O)(=O)Cl)C
• InChI: InChI=1S/C6H8ClNO3S/c1-4-6(3-12(7,9)10)5(2)11-8-4/h3H2,1-2H3
• InChIKey: BKMGJKWQMQZFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,2-oxazol-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)methanesulfonyl chloride
• Synonyms: (3,5-dimethyl-1,2-oxazol-4-yl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD12197031
• PubChem SID: 164315690
• PubChem CID: 45791450

CALCULATED PROPERTIES

• Acid pKa: 14.606026
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3771218
• LogD (pH = 7.4): 0.37716144
• Log P: 0.37716198
• Molar Refractivity: 46.0228 cm^3
• Polarizability: 17.960499 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.148

Product Information

• Purity: 95%