1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutoxy)ethane-1-sulfonyl fluoride

• ChemBase ID: 99302
• Molecular Formular: C6F13IO3S
• Molecular Mass: 526.0111116
• Monoisotopic Mass: 525.84052972
• SMILES: S(=O)(=O)(C(C(OC(C(C(C(F)(I)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(OC(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(S(=O)(=O)F)F
• InChI: InChI=1S/C6F13IO3S/c7-1(8,3(11,12)20)2(9,10)4(13,14)23-5(15,16)6(17,18)24(19,21)22
• InChIKey: LEWYCBRUDUVOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutoxy)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutoxy)ethanesulfonyl fluoride
• Synonyms: 2-(4-Iodo-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2-tetrafluoroethanesulphonyl fluoride; 7-Iodoperfluoro-3-oxaheptanesulphonyl fluoride

Database IDs

• CAS Number: 67990-76-5
• PubChem SID: 162085582
• PubChem CID: 11038693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3647
• LogD (pH = 7.4): 5.3647
• Log P: 5.3647
• Molar Refractivity: 56.392 cm^3
• Polarizability: 22.874733 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 87°C/70mm

Safety Information

• Storage Warning: Irritant