ytterbium(3+) ion hydrate tritrifluoromethanesulfonate

• ChemBase ID: 97800
• Molecular Formular: C3H2F9O10S3Yb
• Molecular Mass: 638.2766088
• Monoisotopic Mass: 638.80550024
• SMILES: [O-]S(=O)(=O)C(F)(F)F.O.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[Yb+3]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.O.[Yb+3]
• InChI: InChI=1S/3CHF3O3S.H2O.Yb/c3*2-1(3,4)8(5,6)7;;/h3*(H,5,6,7);1H2;/q;;;;+3/p-3
• InChIKey: BUJKNFNMGRYZBV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: ytterbium(3+) ion hydrate tritrifluoromethanesulfonate
• IUPAC Traditional name: ytterbium(3+) hydrate tritriflate
• Synonyms: Ytterbium(III) triflate hydrate; Ytterbium(III) trifluoromethanesulphonate hydrate

Database IDs

• CAS Number: 252976-51-5
• PubChem SID: 162084346
• PubChem CID: 45075687

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false