2-[(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexyl)oxy]-1,1,2,2-tetrafluoroethane-1-sulfonyl fluoride

• ChemBase ID: 99305
• Molecular Formular: C8F17IO3S
• Molecular Mass: 626.0261244
• Monoisotopic Mass: 625.8341426
• SMILES: S(=O)(=O)(C(F)(F)C(OC(C(C(C(F)(C(C(F)(F)I)(F)F)F)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F
• InChI: InChI=1S/C8F17IO3S/c9-1(10,3(13,14)5(17,18)26)2(11,12)4(15,16)6(19,20)29-7(21,22)8(23,24)30(25,27)28
• InChIKey: WMGJCXNIUILZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexyl)oxy]-1,1,2,2-tetrafluoroethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-[(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexyl)oxy]-1,1,2,2-tetrafluoroethanesulfonyl fluoride
• Synonyms: 2-[(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-iodohexyl)oxy]-1,1,2,2-tetrafluoroethanesulphonyl fluoride; 9-Iodoperfluoro-3-oxanonanesulphonyl fluoride

Database IDs

• CAS Number: 67990-77-6
• PubChem SID: 162085584
• PubChem CID: 11204387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0337
• LogD (pH = 7.4): 7.0337
• Log P: 7.0337
• Molar Refractivity: 65.728 cm^3
• Polarizability: 26.69127 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant