5-tert-butyl-2,3-dimethylbenzene-1-sulfonyl chloride

• ChemBase编号: 309273
• 分子式: C12H17ClO2S
• 平均质量: 260.78018
• 单一同位素质量: 260.06377846
• SMILES: S(=O)(=O)(c1cc(cc(c1C)C)C(C)(C)C)Cl
• Canonical SMILES: Cc1c(C)cc(cc1S(=O)(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-11(9(8)2)16(13,14)15/h6-7H,1-5H3
• InChIKey: VYWPKUNQVPGULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-2,3-dimethylbenzene-1-sulfonyl chloride
• IUPAC传统名: 5-tert-butyl-2,3-dimethylbenzenesulfonyl chloride
• 别名: 5-tert-butyl-2,3-dimethylbenzenesulfonyl chloride

登记号

• CAS号: 339370-16-0
• MDL号: MFCD00453973

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.491448
• LogD (pH = 7.4): 4.491448
• Log P: 4.491448
• 摩尔折射率: 69.0005 cm^3
• 极化性: 27.169098 Å^3
• 极化表面积: 34.14 Å^2