[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfonyl chloride

• ChemBase ID: 257049
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: S(=O)(=O)(Cc1cc(no1)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C11H10ClNO3S/c1-8-2-4-9(5-3-8)11-6-10(16-13-11)7-17(12,14)15/h2-6H,7H2,1H3
• InChIKey: HOEZINXYWURSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfonyl chloride
• IUPAC Traditional name: [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfonyl chloride
• Synonyms: [3-(4-methylphenyl)isoxazol-5-yl]methanesulfonyl chloride

Database IDs

• MDL Number: MFCD11099561
• PubChem SID: 164312959
• PubChem CID: 43810677

CALCULATED PROPERTIES

• Acid pKa: 14.83136
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5127282
• LogD (pH = 7.4): 2.5127287
• Log P: 2.5127287
• Molar Refractivity: 65.9645 cm^3
• Polarizability: 26.948975 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.011

Product Information

• Purity: 95%