4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzene-1-sulfonyl chloride

• ChemBase ID: 176536
• Molecular Formular: C17H14ClNO3S
• Molecular Mass: 347.81596
• Monoisotopic Mass: 347.03829199
• SMILES: C(c1c(onc1c1ccccc1)C)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: Cc1onc(c1Cc1ccc(cc1)S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C17H14ClNO3S/c1-12-16(17(19-22-12)14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)23(18,20)21/h2-10H,11H2,1H3
• InChIKey: QPRVUUMWILBJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzenesulfonyl chloride
• Synonyms: 3-Phenyl-4-(4-chlorosulfonylbenzyl)-5-methylisoxazole

Database IDs

• PubChem SID: 164232446
• PubChem CID: 71751606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.608519
• LogD (pH = 7.4): 4.6085253
• Log P: 4.6085253
• Molar Refractivity: 91.3453 cm^3
• Polarizability: 36.39315 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319635

3-Phenyl-4-(4-chlorosulfonylbenzyl)-5-methylisoxazole is an impurity of Valdecoxib (V090000). Valdecoxib impurity H.