3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase编号: 107262
• 分子式: C20H14N2O7S2
• 平均质量: 458.46436
• 单一同位素质量: 458.0242428
• SMILES: Oc1c(/N=N/c2cccc3c2cccc3)c2c(cc(cc2)S(=O)(=O)O)cc1S(=O)(=O)O
• Canonical SMILES: Oc1c(/N=N/c2cccc3c2cccc3)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C20H14N2O7S2/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,23H,(H,24,25,26)(H,27,28,29)
• InChIKey: AIOLRLMFOWGSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC传统名: 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• 别名: BORDEAUX RED

登记号

• CAS号: 5858-33-3
• PubChem SID: 162094867
• PubChem CID: 5473444

理论计算性质

• Acid pKa: -2.8834307
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.31352416
• LogD (pH = 7.4): 0.311753
• Log P: 0.9594485
• 摩尔折射率: 116.503296 cm^3
• 极化性: 46.356976 Å^3
• 极化表面积: 153.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05203097

MP Biomedicals Rare Chemical collection