bis(trifluoromethanesulfonyloxy)bismuthanyl trifluoromethanesulfonate

• ChemBase ID: 100914
• Molecular Formular: C3BiF9O9S3
• Molecular Mass: 656.1877288
• Monoisotopic Mass: 655.83647156
• SMILES: [Bi](OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/3CHF3O3S.Bi/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
• InChIKey: NYENCOMLZDQKNH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(trifluoromethanesulfonyloxy)bismuthanyl trifluoromethanesulfonate
• IUPAC Traditional name: bis(trifluoromethanesulfonyloxy)bismuthanyl trifluoromethanesulfonate
• Synonyms: [Bismuth(III)triflate]; Bismuth(III) trifluoromethanesulphonate

Database IDs

• CAS Number: 88189-03-1
• MDL Number: MFCD02093669
• PubChem SID: 162088823
• PubChem CID: 16684468

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.3082
• LogD (pH = 7.4): 5.3082
• Log P: 5.3082
• Molar Refractivity: 47.3025 cm^3
• Polarizability: 30.663015 Å^3
• Polar Surface Area: 130.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant