aluminium(3+) ion tris(2,3,6-trihydroxybenzene-1-sulfonate)

• ChemBase编号: 111647
• 分子式: C18H18AlO18S3
• 平均质量: 645.501258
• 单一同位素质量: 644.94706537
• SMILES: [AlH3+3].Oc1ccc(O)c(c1O)S(=O)(=O)[O-].Oc1ccc(O)c(c1O)S(=O)(=O)[O-].Oc1ccc(O)c(c1O)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1O)S(=O)(=O)[O-])O.Oc1ccc(c(c1O)S(=O)(=O)[O-])O.Oc1ccc(c(c1O)S(=O)(=O)[O-])O.[AlH3+3]
• InChI: InChI=1S/3C6H6O6S.Al/c3*7-3-1-2-4(8)6(5(3)9)13(10,11)12;/h3*1-2,7-9H,(H,10,11,12);/q;;;+3/p-3
• InChIKey: KXHGQIYKEFREFD-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: aluminium(3+) ion tris(2,3,6-trihydroxybenzene-1-sulfonate)
• IUPAC传统名: aluminium(3+) tris(2,3,6-trihydroxybenzenesulfonate)
• 别名: ALUMINUM DIHYDROXYPHENOLSULFONATE

登记号

• CAS号: 7429-90-5
• PubChem SID: 162096707
• PubChem CID: 25021220

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: -2.9106393
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8329674
• LogD (pH = 7.4): -0.83496714
• Log P: 1.5434566
• 摩尔折射率: 41.5015 cm^3
• 极化性: 16.920595 Å^3
• 极化表面积: 117.89 Å^2
• 可自由旋转的化学键: 3

详细说明

MP Biomedicals - 05220208

MP Biomedicals Rare Chemical collection