bismuth(3+) ion 3,4,5-trihydroxybenzoate iodide oxidanide

• ChemBase ID: 108759
• Molecular Formular: C7H6BiIO6
• Molecular Mass: 522.00381
• Monoisotopic Mass: 521.90130891
• SMILES: [OH-].[I-].[Bi+3].Oc1cc(cc(O)c1O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc(O)c(c(c1)O)O.[OH-].[I-].[Bi+3]
• InChI: InChI=1S/C7H6O5.Bi.HI.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h1-2,8-10H,(H,11,12);;1H;1H2/q;+3;;/p-3
• InChIKey: UODGKBVALXDDPO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion 3,4,5-trihydroxybenzoate iodide oxidanide
• IUPAC Traditional name: bismuth(3+) ion gallate OH- iodide
• Synonyms: BISMUTH OXYIODOGALLATE

Database IDs

• CAS Number: 138-58-9
• PubChem SID: 162090463
• PubChem CID: 54682471

CALCULATED PROPERTIES

• Acid pKa: 3.941564
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8456376
• LogD (pH = 7.4): -2.480753
• Log P: 0.72013277
• Molar Refractivity: 50.093998 cm^3
• Polarizability: 14.560103 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208623

MP Biomedicals Rare Chemical collection