N-(4-hydroxy-2-methylphenyl)methanesulfonamide

• ChemBase编号: 312177
• 分子式: C8H11NO3S
• 平均质量: 201.24284
• 单一同位素质量: 201.04596422
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)O)C)C
• Canonical SMILES: Oc1ccc(c(c1)C)NS(=O)(=O)C
• InChI: InChI=1S/C8H11NO3S/c1-6-5-7(10)3-4-8(6)9-13(2,11)12/h3-5,9-10H,1-2H3
• InChIKey: LKNOILJFNZEBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-2-methylphenyl)methanesulfonamide
• IUPAC传统名: N-(4-hydroxy-2-methylphenyl)methanesulfonamide
• 别名: N-(4-hydroxy-2-methylphenyl)methanesulfonamide

登记号

• CAS号: 912895-74-0
• MDL号: MFCD06434626

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5562107
• LogD (pH = 7.4): 0.55383444
• Log P: 0.5562411
• 摩尔折射率: 49.7633 cm^3
• 极化性: 19.886393 Å^3
• 极化表面积: 66.4 Å^2