[4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 290978
• 分子式: C9H11BF3NO4S
• 平均质量: 297.0591496
• 单一同位素质量: 297.0453939
• SMILES: FC(c1cc(S(=O)(=O)N(C)C)ccc1B(O)O)(F)F
• Canonical SMILES: OB(c1ccc(cc1C(F)(F)F)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C9H11BF3NO4S/c1-14(2)19(17,18)6-3-4-8(10(15)16)7(5-6)9(11,12)13/h3-5,15-16H,1-2H3
• InChIKey: SYZSCAQVGVKZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenylboronic acid
• 别名: (4-(N,N-Dimethylsulfamoyl)-2-(trifluoromethyl)phenyl)boronic acid

登记号

• CAS号: 1279107-82-2
• PubChem SID: 180676509
• PubChem CID: 53216577

理论计算性质

• Acid pKa: 8.114571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.647752
• LogD (pH = 7.4): 1.5725343
• Log P: 1.6488
• 摩尔折射率: 58.5285 cm^3
• 极化性: 23.88306 Å^3
• 极化表面积: 77.84 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+%