caesium(1+) ion tridecafluoroheptanoate

• ChemBase ID: 97298
• Molecular Formular: C7CsF13O2
• Molecular Mass: 495.9583916
• Monoisotopic Mass: 495.8745221
• SMILES: [O-]C(=O)C(F)(F)C(C(C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F.[Cs+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Cs+]
• InChI: InChI=1S/C7HF13O2.Cs/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1
• InChIKey: HWGNHDXQPMGZNI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: caesium(1+) ion tridecafluoroheptanoate
• IUPAC Traditional name: caesium(1+) tridecafluoroheptanoate
• Synonyms: Caesium tridecafluoroheptanoate; Caesium perfluoroheptanoate, 5mM in water/acetonitrile (1:1)

Database IDs

• CAS Number: 171198-24-6
• MDL Number: MFCD04038276
• PubChem SID: 162083909
• PubChem CID: 2783194

CALCULATED PROPERTIES

• Acid pKa: -2.2892892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8827528
• LogD (pH = 7.4): 0.8827292
• Log P: 4.4121966
• Molar Refractivity: 47.831 cm^3
• Polarizability: 14.679298 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant