4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid

• ChemBase编号: 106866
• 分子式: C16H12N2O6S
• 平均质量: 360.34128
• 单一同位素质量: 360.04160711
• SMILES: Oc1ccc(/N=N/c2c(O)cc(c3c2cccc3)S(=O)(=O)O)c(O)c1
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O
• InChI: InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24)
• InChIKey: JQBUVPRAKRZKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid
• IUPAC传统名: 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid
• 别名: 1-(2,4-DIHYDROXYPHENYLAZO)-2-NAPHTHOL-4-SULFONIC ACID

登记号

• PubChem SID: 162105733
• PubChem CID: 6081204

理论计算性质

• Acid pKa: -2.4878044
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.2497599
• LogD (pH = 7.4): 0.7234117
• Log P: 1.589067
• 摩尔折射率: 93.3924 cm^3
• 极化性: 35.51768 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

详细说明

MP Biomedicals - 05201682

MP Biomedicals Rare Chemical collection