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

• ChemBase编号: 82342
• 分子式: C16H11Cl3N2O3S
• 平均质量: 417.69414
• 单一同位素质量: 415.95559626
• SMILES: n1c(onc1c1cc(ccc1)CS(=O)(=O)c1ccc(cc1)Cl)C(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Cc1cccc(c1)c1noc(n1)C(Cl)Cl
• InChI: InChI=1S/C16H11Cl3N2O3S/c17-12-4-6-13(7-5-12)25(22,23)9-10-2-1-3-11(8-10)15-20-16(14(18)19)24-21-15/h1-8,14H,9H2
• InChIKey: QWZADEDHRSUKPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00112190
• PubChem SID: 162069461
• PubChem CID: 2778401

理论计算性质

• Acid pKa: 16.266232
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6801515
• LogD (pH = 7.4): 4.6801515
• Log P: 4.6801515
• 摩尔折射率: 109.8397 cm^3
• 极化性: 38.787914 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: true