sodium 5-hydroxy-6-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase编号: 798183
• 分子式: C16H10N3NaO7S
• 平均质量: 411.32127
• 单一同位素质量: 411.01371496
• SMILES: c1cc2c(c(c1/N=N/c1c(ccc(c1)[N+](=O)[O-])O)O)cccc2S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc(cc1/N=N/c1ccc2c(c1O)cccc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C16H11N3O7S.Na/c20-14-7-4-9(19(22)23)8-13(14)18-17-12-6-5-10-11(16(12)21)2-1-3-15(10)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+
• InChIKey: LAGJIJRTUQNSQB-ZAGWXBKKSA-M

名称和登记号

名称

• IUPAC标准名: sodium 5-hydroxy-6-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC传统名: sodium 5-hydroxy-6-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-1-sulfonate
• 别名: sodium 5-hydroxy-6-((2-hydroxy-5-nitrophenyl)azo)Naphthalene-1-sulphonate

登记号

• CAS号: 5858-58-2

理论计算性质

• Acid pKa: -2.6338258
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.1569061
• LogD (pH = 7.4): -0.20730878
• Log P: 1.7342579
• 摩尔折射率: 96.6103 cm^3
• 极化性: 36.741554 Å^3
• 极化表面积: 165.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%