sodium 5-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,6-dihydroxynaphthalene-2-sulfonic acid

• ChemBase编号: 798181
• 分子式: C16H11ClN2NaO6S+
• 平均质量: 417.77611
• 单一同位素质量: 416.99240404
• SMILES: [Na+].c1cc2c(c(c1O)N=Nc1c(ccc(c1)Cl)O)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)ccc2c1c(O)cc(c2)S(=O)(=O)O)O.[Na+]
• InChI: InChI=1S/C16H11ClN2O6S.Na/c17-9-2-4-12(20)11(6-9)18-19-16-13(21)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16;/h1-7,20-22H,(H,23,24,25);/q;+1
• InChIKey: CMSBLBDJAOLNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sodium 5-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,6-dihydroxynaphthalene-2-sulfonic acid
• IUPAC传统名: sodium 5-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,6-dihydroxynaphthalene-2-sulfonic acid
• 别名: 5-((5-chloro-2-hydroxyphenyl)azo)-4,6-dihydroxy-2-Naphthalenesulfonic acid monosodium salt

登记号

• CAS号: 1443110

理论计算性质

• Acid pKa: -2.6822245
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.8564794
• LogD (pH = 7.4): 1.3256134
• Log P: 2.085926
• 摩尔折射率: 98.1972 cm^3
• 极化性: 37.435356 Å^3
• 极化表面积: 139.78 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: 97%