4-methyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 142224
• 分子式: C19H24BNO4S
• 平均质量: 373.27416
• 单一同位素质量: 373.15190965
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H24BNO4S/c1-14-6-12-17(13-7-14)26(22,23)21-16-10-8-15(9-11-16)20-24-18(2,3)19(4,5)25-20/h6-13,21H,1-5H3
• InChIKey: RLVWYHYMSBRBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
• 别名: 4-(甲苯-4-磺酰胺)苯硼酸频哪醇酯; N-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基]-对甲苯磺酰胺; N-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基甲苯基磺酰胺; 4-(TOLUENE-4-SULFONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER; 4-(p-Toluenesulfonylamino)phenylboronic acid pinacol ester; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-p-toluenesulfonamide; N-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyltolylsulfonamide

登记号

• CAS号: 674776-54-6
• MDL号: MFCD05663861
• PubChem SID: 162236454; 24882769
• PubChem CID: 16217720

理论计算性质

• Acid pKa: 7.6766787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9263268
• LogD (pH = 7.4): 4.7608852
• Log P: 4.929
• 摩尔折射率: 97.5865 cm^3
• 极化性: 40.620472 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• GHS危险声明: H413

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C19H24BNO4S

详细说明

Sigma Aldrich - 636304

包装
1, 5 g in glass bottle