2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase编号: 309540
• 分子式: C11H10ClNO3S
• 平均质量: 271.72
• 单一同位素质量: 271.00699187
• SMILES: S(=O)(=O)(c1cc(c2onc(c2)C)ccc1C)Cl
• Canonical SMILES: Cc1noc(c1)c1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H10ClNO3S/c1-7-3-4-9(6-11(7)17(12,14)15)10-5-8(2)13-16-10/h3-6H,1-2H3
• InChIKey: YHCFVIKZEDVTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC传统名: 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonyl chloride
• 别名: 2-methyl-5-(3-methyl-5-isoxazolyl)benzenesulfonyl chloride

登记号

• MDL号: MFCD15729895

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4960828
• LogD (pH = 7.4): 2.4961119
• Log P: 2.4961123
• 摩尔折射率: 66.3406 cm^3
• 极化性: 26.839207 Å^3
• 极化表面积: 60.17 Å^2