[4-(dimethylsulfamoyl)phenyl]boronic acid

• ChemBase编号: 88086
• 分子式: C8H12BNO4S
• 平均质量: 229.06118
• 单一同位素质量: 229.05800927
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
• InChIKey: VVUGXBSXXJTVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(dimethylsulfamoyl)phenyl]boronic acid
• IUPAC传统名: 4-(dimethylsulfamoyl)phenylboronic acid
• 别名: {4-[(dimethylamino)sulfonyl]phenyl}boronic acid; 4-Borono-N,N-dimethylbenzenesulphonamide; 4-(N,N-Dimethylsulphonamido)benzeneboronic acid 95%; 4-(N,N-Dimethylsulfamoyl)phenylboronic acid

登记号

• CAS号: 486422-59-7
• MDL号: MFCD06659849
• PubChem SID: 162075126
• PubChem CID: 44119328

理论计算性质

• Acid pKa: 8.462064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7655289
• LogD (pH = 7.4): 0.73008317
• Log P: 0.766
• 摩尔折射率: 52.5548 cm^3
• 极化性: 22.538803 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 140-144°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 95+%; 98%