(heptafluoropropyl)(phenyl)iodanium trifluoromethanesulfonate

• ChemBase ID: 8844
• Molecular Formular: C10H5F10IO3S
• Molecular Mass: 522.098402
• Monoisotopic Mass: 521.88444522
• SMILES: c1cccc(c1)[I+]C(C(C(F)(F)F)(F)F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)([I+]c1ccccc1)F.FC(S(=O)(=O)[O-])(F)F
• InChI: InChI=1S/C9H5F7I.CHF3O3S/c10-7(11,8(12,13)14)9(15,16)17-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
• InChIKey: YBVOPUOUKFHORP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (heptafluoropropyl)(phenyl)iodanium trifluoromethanesulfonate
• IUPAC Traditional name: (heptafluoropropyl)(phenyl)iodanium triflate
• Synonyms: (Perfluoro-n-propyl)phenyliodonium trifluoro-methanesulfonate

Database IDs

• CAS Number: 77758-79-3
• MDL Number: MFCD00135121
• PubChem SID: 160972151
• PubChem CID: 2760327

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.335867
• LogD (pH = 7.4): 5.335867
• Log P: 5.335867
• Molar Refractivity: 55.8532 cm^3
• Polarizability: 23.41303 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: false