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

• ChemBase ID: 257047
• Molecular Formular: C10H7ClFNO3S
• Molecular Mass: 275.6838832
• Monoisotopic Mass: 274.98191999
• SMILES: S(=O)(=O)(Cc1cc(no1)c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C10H7ClFNO3S/c11-17(14,15)6-9-5-10(13-16-9)7-1-3-8(12)4-2-7/h1-5H,6H2
• InChIKey: YRFXJTPAQIOFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099560
• PubChem SID: 164312957
• PubChem CID: 43810676

CALCULATED PROPERTIES

• Acid pKa: 14.831253
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1420088
• LogD (pH = 7.4): 2.1420093
• Log P: 2.1420093
• Molar Refractivity: 61.1397 cm^3
• Polarizability: 24.946774 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%