5-methoxy-2,4-dimethylbenzene-1-sulfonyl chloride

• ChemBase编号: 309375
• 分子式: C9H11ClO3S
• 平均质量: 234.69984
• 单一同位素质量: 234.01174289
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)OC)Cl
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-6-4-7(2)9(14(10,11)12)5-8(6)13-3/h4-5H,1-3H3
• InChIKey: AMZJHRQSVQIDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2,4-dimethylbenzene-1-sulfonyl chloride
• IUPAC传统名: 5-methoxy-2,4-dimethylbenzenesulfonyl chloride
• 别名: 5-methoxy-2,4-dimethylbenzenesulfonyl chloride

登记号

• CAS号: 91179-11-2
• MDL号: MFCD12402640

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7887204
• LogD (pH = 7.4): 2.7887204
• Log P: 2.7887204
• 摩尔折射率: 56.7978 cm^3
• 极化性: 22.463802 Å^3
• 极化表面积: 43.37 Å^2