barium(2+) ion tetraoxocyclohex-1-ene-1,2-bis(olate)

• ChemBase ID: 111731
• Molecular Formular: C6BaO6
• Molecular Mass: 305.3876
• Monoisotopic Mass: 305.87473472
• SMILES: [Ba+2].[O-]C1=C([O-])C(=O)C(=O)C(=O)C1=O
• Canonical SMILES: [O-]C1=C([O-])C(=O)C(=O)C(=O)C1=O.[Ba+2]
• InChI: InChI=1S/C6H2O6.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h7-8H;/q;+2/p-2
• InChIKey: CUQKYFXHLIXQIV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion tetraoxocyclohex-1-ene-1,2-bis(olate)
• IUPAC Traditional name: barium(2+) tetraoxocyclohex-1-ene-1,2-bis(olate)
• Synonyms: BARIUM RHODIZONATE

Database IDs

• CAS Number: 16833-52-6
• PubChem SID: 162096712
• PubChem CID: 85605

CALCULATED PROPERTIES

• Acid pKa: 4.842358
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.40101516
• LogD (pH = 7.4): -2.1732438
• Log P: 0.34240055
• Molar Refractivity: 56.5878 cm^3
• Polarizability: 12.208769 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/22
• Safety Statements: S:28

DETAILS

MP Biomedicals - 05220609

MP Biomedicals Rare Chemical collection