2-chloro-N-(2,4-dichloro-6-methylbenzenesulfonyl)-3-methoxypropanimidamide

• ChemBase编号: 81561
• 分子式: C11H13Cl3N2O3S
• 平均质量: 359.65652
• 单一同位素质量: 357.97124633
• SMILES: S(=O)(=O)(c1c(cc(cc1C)Cl)Cl)NC(=N)C(Cl)COC
• Canonical SMILES: COCC(C(=N)NS(=O)(=O)c1c(C)cc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C11H13Cl3N2O3S/c1-6-3-7(12)4-8(13)10(6)20(17,18)16-11(15)9(14)5-19-2/h3-4,9H,5H2,1-2H3,(H2,15,16)
• InChIKey: VYZGISWRCPMPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2,4-dichloro-6-methylbenzenesulfonyl)-3-methoxypropanimidamide
• IUPAC传统名: 2-chloro-N-(2,4-dichloro-6-methylbenzenesulfonyl)-3-methoxypropanimidamide
• 别名: N1-(2-chloro-3-methoxypropanimidoyl)-2,4-dichloro-6-methylbenzene-1-sulphonamide

登记号

• MDL号: MFCD00104529
• PubChem SID: 162068680
• PubChem CID: 5708832

理论计算性质

• Acid pKa: 8.39045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0038846
• LogD (pH = 7.4): 2.9671454
• Log P: 3.0043817
• 摩尔折射率: 90.4466 cm^3
• 极化性: 31.995142 Å^3
• 极化表面积: 79.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true