[2-methyl-4-(methylsulfamoyl)phenyl]boronic acid

• ChemBase编号: 290993
• 分子式: C8H12BNO4S
• 平均质量: 229.06118
• 单一同位素质量: 229.05800927
• SMILES: O=S(=O)(c1ccc(B(O)O)c(C)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H12BNO4S/c1-6-5-7(15(13,14)10-2)3-4-8(6)9(11)12/h3-5,10-12H,1-2H3
• InChIKey: SIHCFZOHSIYOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-4-(methylsulfamoyl)phenyl]boronic acid
• IUPAC传统名: 2-methyl-4-(methylsulfamoyl)phenylboronic acid
• 别名: (2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid

登记号

• CAS号: 1152274-62-8
• PubChem SID: 180676524
• PubChem CID: 53216345

理论计算性质

• Acid pKa: 8.510019
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9862795
• LogD (pH = 7.4): 0.9544712
• Log P: 0.9867
• 摩尔折射率: 52.6993 cm^3
• 极化性: 22.46624 Å^3
• 极化表面积: 86.63 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: 95+%