[2-methyl-1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]boronic acid

• ChemBase编号: 811215
• 分子式: C16H16BNO4S
• 平均质量: 329.17854
• 单一同位素质量: 329.0893094
• SMILES: B(O)(O)c1c(n(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1c2ccccc2c(c1C)B(O)O
• InChI: InChI=1S/C16H16BNO4S/c1-11-7-9-13(10-8-11)23(21,22)18-12(2)16(17(19)20)14-5-3-4-6-15(14)18/h3-10,19-20H,1-2H3
• InChIKey: QIDCAENQCHBRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]boronic acid
• IUPAC传统名: 2-methyl-1-(4-methylbenzenesulfonyl)indol-3-ylboronic acid
• 别名: 2-METHYL-1-[(4-METHYLPHENYL)SULFONYL]-1H-INDOLE-3-BORONIC ACID

理论计算性质

• Acid pKa: 8.473583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.460441
• LogD (pH = 7.4): 3.4258842
• Log P: 3.4609
• 摩尔折射率: 84.9012 cm^3
• 极化性: 35.988976 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%