2,6-dichloro-N-(2,4-dichloro-5-methylbenzenesulfonyl)pyridine-4-carboximidamide

• ChemBase编号: 84458
• 分子式: C13H9Cl4N3O2S
• 平均质量: 413.10646
• 单一同位素质量: 410.91695826
• SMILES: S(=O)(=O)(c1c(cc(c(c1)C)Cl)Cl)NC(=N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=N)NS(=O)(=O)c1cc(C)c(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl4N3O2S/c1-6-2-10(9(15)5-8(6)14)23(21,22)20-13(18)7-3-11(16)19-12(17)4-7/h2-5H,1H3,(H2,18,20)
• InChIKey: UKDVBRKXFBOCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-(2,4-dichloro-5-methylbenzenesulfonyl)pyridine-4-carboximidamide
• IUPAC传统名: 2,6-dichloro-N-(2,4-dichloro-5-methylbenzenesulfonyl)pyridine-4-carboximidamide
• 别名: 2,4-dichloro-N-[(2,6-dichloropyridin-4-yl)(imino)methyl]-5-methylbenzenesulphonamide

登记号

• MDL号: MFCD02089968
• PubChem SID: 162071574
• PubChem CID: 5709568

理论计算性质

• Acid pKa: 8.207659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5862355
• LogD (pH = 7.4): 4.531795
• Log P: 4.5870028
• 摩尔折射率: 105.1504 cm^3
• 极化性: 36.50454 Å^3
• 极化表面积: 82.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true