2,4-dichloro-6-formylphenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate

• ChemBase编号: 81080
• 分子式: C18H18Cl2O4S
• 平均质量: 401.30412
• 单一同位素质量: 400.03028542
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Oc1c(cc(cc1C=O)Cl)Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C)Cl
• InChI: InChI=1S/C18H18Cl2O4S/c1-9-10(2)12(4)18(13(5)11(9)3)25(22,23)24-17-14(8-21)6-15(19)7-16(17)20/h6-8H,1-5H3
• InChIKey: KCBVTQARFGPEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-formylphenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate
• IUPAC传统名: 2,4-dichloro-6-formylphenyl 2,3,4,5,6-pentamethylbenzenesulfonate
• 别名: 2,4-dichloro-6-formylphenyl 2,3,4,5,6-pentamethylbenzene-1-sulphonate

登记号

• MDL号: MFCD00120187
• PubChem SID: 162068199
• PubChem CID: 2776913

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.67777
• LogD (pH = 7.4): 6.67777
• Log P: 6.67777
• 摩尔折射率: 102.34 cm^3
• 极化性: 39.277435 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false