N,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

• ChemBase编号: 290994
• 分子式: C14H22BNO4S
• 平均质量: 311.20478
• 单一同位素质量: 311.13625959
• SMILES: O=S(=O)(c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H22BNO4S/c1-10-9-11(21(17,18)16-6)7-8-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
• InChIKey: PFEPMCOWYYWTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
• IUPAC传统名: N,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• 别名: N,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

登记号

• CAS号: 1152274-54-8
• PubChem SID: 180676525
• PubChem CID: 53217184

理论计算性质

• Acid pKa: 9.806781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2472801
• LogD (pH = 7.4): 3.2457237
• Log P: 3.2473
• 摩尔折射率: 77.8089 cm^3
• 极化性: 32.889946 Å^3
• 极化表面积: 64.63 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+%