4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzene-1-sulfonate

• ChemBase编号: 81139
• 分子式: C15H12Cl4O3S
• 平均质量: 414.13098
• 单一同位素质量: 411.92612596
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Oc1cc(c(cc1)C)CC(Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Oc1ccc(c(c1)CC(Cl)(Cl)Cl)C
• InChI: InChI=1S/C15H12Cl4O3S/c1-10-2-5-13(8-11(10)9-15(17,18)19)22-23(20,21)14-6-3-12(16)4-7-14/h2-8H,9H2,1H3
• InChIKey: VYGIKNBSWNXFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzene-1-sulfonate
• IUPAC传统名: 4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzenesulfonate
• 别名: 4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzenesulphonate

登记号

• MDL号: MFCD01935191
• PubChem SID: 162068258
• PubChem CID: 2776975

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.0757494
• LogD (pH = 7.4): 6.0757494
• Log P: 6.0757494
• 摩尔折射率: 95.7163 cm^3
• 极化性: 37.63902 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false