4-(4-nitrobenzenesulfonyl)(2H4)aniline

• ChemBase编号: 175184
• 分子式: C12H10N2O4S
• 平均质量: 278.2838
• 单一同位素质量: 278.03612781
• SMILES: c1cc(ccc1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
• InChIKey: DMZVYFFBWHBWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-nitrobenzenesulfonyl)(^2H₄)aniline
• IUPAC传统名: 4-(4-nitrobenzenesulfonyl)(^2H₄)aniline
• 别名: 4-(4-nitrobenzenesulfonyl)aniline-d4; 4-[(4-Nitrophenyl)sulfonyl]benzenamine-d4; 4-(4-Nitrobenzenesulfonyl)phenylamine-d4; 4-Nitro-4'-aminodiphenylsulfone-d4; NSC 27185-d5; 4-Nitro-4'-aminodiphenyl-d4 Sulfone

登记号

• PubChem SID: 164231094
• PubChem CID: 71751041

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0390313
• LogD (pH = 7.4): 2.0391374
• Log P: 2.0391388
• 摩尔折射率: 71.6153 cm^3
• 极化性: 27.449589 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform,
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - N491552

An intermediate in the synthesis of the Daspone metabolite.