4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

• ChemBase编号: 798661
• 分子式: C20H15NO8S2
• 平均质量: 461.465
• 单一同位素质量: 461.02390845
• SMILES: N(c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)O)c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: Oc1cc(cc2c1ccc(c2)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
• InChIKey: BQVLLTHCZQAJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
• IUPAC传统名: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
• 别名: 7,7'-iminobis(4-hydroxy-2-Naphthalenesulfonic acid)

登记号

• CAS号: 31842

理论计算性质

• Acid pKa: -2.1444385
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.6063505
• LogD (pH = 7.4): -1.6359094
• Log P: 0.016508395
• 摩尔折射率: 112.6514 cm^3
• 极化性: 46.449345 Å^3
• 极化表面积: 161.23 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: 98%