3-{3-[(4-chlorobenzenesulfonyl)methyl]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase编号: 82341
• 分子式: C16H10Cl4N2O3S
• 平均质量: 452.1392
• 单一同位素质量: 449.91662391
• SMILES: n1c(C(Cl)(Cl)Cl)onc1c1cc(ccc1)CS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Cc1cccc(c1)c1noc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H10Cl4N2O3S/c17-12-4-6-13(7-5-12)26(23,24)9-10-2-1-3-11(8-10)14-21-15(25-22-14)16(18,19)20/h1-8H,9H2
• InChIKey: XTEGRLFTRCTUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-chlorobenzenesulfonyl)methyl]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{3-[(4-chlorobenzenesulfonyl)methyl]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• 别名: 3-(3-{[(4-chlorophenyl)sulphonyl]methyl}phenyl)-5-(trichloromethyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD00112189
• PubChem SID: 162069460
• PubChem CID: 2778399

理论计算性质

• Acid pKa: 16.26396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3260226
• LogD (pH = 7.4): 5.3260226
• Log P: 5.3260226
• 摩尔折射率: 115.3785 cm^3
• 极化性: 40.71014 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false