2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-sulfonate

• ChemBase编号: 96392
• 分子式: C15H6Cl2F4O4S
• 平均质量: 429.1703528
• 单一同位素质量: 427.92999791
• SMILES: S(=O)(=O)(c1c(oc2c(c(c(c(c12)F)F)F)F)C)Oc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OS(=O)(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C15H6Cl2F4O4S/c1-5-15(9-10(18)11(19)12(20)13(21)14(9)24-5)26(22,23)25-8-3-2-6(16)4-7(8)17/h2-4H,1H3
• InChIKey: UJDLFOLLIYORBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-sulfonate
• IUPAC传统名: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-sulfonate
• 别名: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-sulphonate

登记号

• MDL号: MFCD00099681
• PubChem SID: 162083041
• PubChem CID: 2781436

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3276534
• LogD (pH = 7.4): 5.3276534
• Log P: 5.3276534
• 摩尔折射率: 85.4064 cm^3
• 极化性: 33.909676 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false