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

• ChemBase ID: 111647
• Molecular Formular: C18H18AlO18S3
• Molecular Mass: 645.501258
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(2,3,6-trihydroxybenzene-1-sulfonate)
• IUPAC Traditional name: aluminium(3+) tris(2,3,6-trihydroxybenzenesulfonate)
• Synonyms: ALUMINUM DIHYDROXYPHENOLSULFONATE

Database IDs

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

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: -2.9106393
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8329674
• LogD (pH = 7.4): -0.83496714
• Log P: 1.5434566
• Molar Refractivity: 41.5015 cm^3
• Polarizability: 16.920595 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 3

DETAILS

MP Biomedicals - 05220208

MP Biomedicals Rare Chemical collection