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

• ChemBase ID: 257135
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: S(=O)(=O)(Cc1cc(no1)c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H8ClNO3S/c11-16(13,14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: CZHZDZJJGXDCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099587
• PubChem SID: 164313045
• PubChem CID: 43810683

CALCULATED PROPERTIES

• Acid pKa: 14.830234
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9993069
• LogD (pH = 7.4): 1.9993073
• Log P: 1.9993073
• Molar Refractivity: 60.9233 cm^3
• Polarizability: 25.192272 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%