[2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid

• ChemBase编号: 290951
• 分子式: C11H18BNO4S
• 平均质量: 271.14092
• 单一同位素质量: 271.10495946
• SMILES: Cc1ccc(S(=O)(=O)NC(C)(C)C)c(B(O)O)c1
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H18BNO4S/c1-8-5-6-10(9(7-8)12(14)15)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
• InChIKey: AWBYIPZEQVPQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid
• IUPAC传统名: 2-(tert-butylsulfamoyl)-5-methylphenylboronic acid
• 别名: (2-(N-(tert-Butyl)sulfamoyl)-5-methylphenyl)boronic acid

登记号

• CAS号: 183000-60-4
• PubChem SID: 180676482
• PubChem CID: 54758870

理论计算性质

• Acid pKa: 8.031843
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8192339
• LogD (pH = 7.4): 1.7298368
• Log P: 1.8205
• 摩尔折射率: 66.5049 cm^3
• 极化性: 27.96314 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%