2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulfonate

• ChemBase编号: 81313
• 分子式: C11H6Cl4O4S
• 平均质量: 376.03994
• 单一同位素质量: 373.87409039
• SMILES: S(=O)(=O)(c1ccc(o1)C(Cl)Cl)Oc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OS(=O)(=O)c1ccc(o1)C(Cl)Cl
• InChI: InChI=1S/C11H6Cl4O4S/c12-6-1-2-8(7(13)5-6)19-20(16,17)10-4-3-9(18-10)11(14)15/h1-5,11H
• InChIKey: PXVRYACZMJKDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulfonate
• IUPAC传统名: 2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulfonate
• 别名: 2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulphonate

登记号

• MDL号: MFCD00103927
• PubChem SID: 162068432
• PubChem CID: 2777184

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.803641
• LogD (pH = 7.4): 4.803641
• Log P: 4.803641
• 摩尔折射率: 77.1152 cm^3
• 极化性: 31.242006 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true