2-methoxy-4-methyl-5-(propan-2-yl)benzene-1-sulfonyl chloride

• ChemBase编号: 309408
• 分子式: C11H15ClO3S
• 平均质量: 262.753
• 单一同位素质量: 262.04304302
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)C)C(C)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)Cl)C(C)C
• InChI: InChI=1S/C11H15ClO3S/c1-7(2)9-6-11(16(12,13)14)10(15-4)5-8(9)3/h5-7H,1-4H3
• InChIKey: UBIMBVGQPUWCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-5-(propan-2-yl)benzene-1-sulfonyl chloride
• IUPAC传统名: 5-isopropyl-2-methoxy-4-methylbenzenesulfonyl chloride
• 别名: 5-isopropyl-2-methoxy-4-methylbenzenesulfonyl chloride

登记号

• CAS号: 1216272-28-4
• MDL号: MFCD12402642

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.520308
• LogD (pH = 7.4): 3.520308
• Log P: 3.520308
• 摩尔折射率: 65.9474 cm^3
• 极化性: 26.119722 Å^3
• 极化表面积: 43.37 Å^2