aluminium(3+) ion tris(benzenesulfonic acid) trioxidanide

• ChemBase ID: 112171
• Molecular Formular: C18H24AlO12S3
• Molecular Mass: 555.552498
• Monoisotopic Mass: 555.02452784
• SMILES: [OH-].[OH-].[OH-].[AlH3+3].OS(=O)(=O)c1ccccc1.OS(=O)(=O)c1ccccc1.OS(=O)(=O)c1ccccc1
• Canonical SMILES: OS(=O)(=O)c1ccccc1.OS(=O)(=O)c1ccccc1.OS(=O)(=O)c1ccccc1.[OH-].[OH-].[OH-].[AlH3+3]
• InChI: InChI=1S/3C6H6O3S.Al.3H2O/c3*7-10(8,9)6-4-2-1-3-5-6;;;;/h3*1-5H,(H,7,8,9);;3*1H2/q;;;+3;;;/p-3
• InChIKey: GCVCIVDNHNBFMS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(benzenesulfonic acid) trioxidanide
• IUPAC Traditional name: aluminium(3+) tris(benzenesulfonic acid) tris(OH-)
• Synonyms: ALUMINUM PHENOL SULFONATE

Database IDs

• CAS Number: 1300-35-2
• EC Number: 215-083-0
• PubChem SID: 162097221
• PubChem CID: 168936

CALCULATED PROPERTIES

• Acid pKa: -2.3604202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2222449
• LogD (pH = 7.4): -1.2222463
• Log P: 1.1541525
• Molar Refractivity: 36.6805 cm^3
• Polarizability: 14.9541025 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8

DETAILS

MP Biomedicals - 05222812

MP Biomedicals Rare Chemical collection