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

• ChemBase编号: 176536
• 分子式: C17H14ClNO3S
• 平均质量: 347.81596
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzene-1-sulfonyl chloride
• IUPAC传统名: 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzenesulfonyl chloride
• 别名: 3-Phenyl-4-(4-chlorosulfonylbenzyl)-5-methylisoxazole

登记号

• PubChem SID: 164232446
• PubChem CID: 71751606

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.608519
• LogD (pH = 7.4): 4.6085253
• Log P: 4.6085253
• 摩尔折射率: 91.3453 cm^3
• 极化性: 36.39315 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P319635

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