4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-oxazole

• ChemBase ID: 241845
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: S(=O)(=O)(c1ccc(c2nc(co2)CCl)cc1)C
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H10ClNO3S/c1-17(14,15)10-4-2-8(3-5-10)11-13-9(6-12)7-16-11/h2-5,7H,6H2,1H3
• InChIKey: WJZKPLCHNWNZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD12896569
• PubChem SID: 164297755
• PubChem CID: 54888250

CALCULATED PROPERTIES

• Acid pKa: 19.670279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4489292
• LogD (pH = 7.4): 1.4489299
• Log P: 1.44893
• Molar Refractivity: 75.2173 cm^3
• Polarizability: 26.280588 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.963

Product Information

• Purity: 95%