1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(prop-2-en-1-ylsulfanyl)decane

• ChemBase ID: 9343
• Molecular Formular: C13H9F17S
• Molecular Mass: 520.2484144
• Monoisotopic Mass: 520.01535103
• SMILES: FC(C(C(C(C(C(C(C(CCSCC=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H9F17S/c1-2-4-31-5-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1,3-5H2
• InChIKey: VBSGTAMERRWOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(prop-2-en-1-ylsulfanyl)decane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(prop-2-en-1-ylsulfanyl)decane
• Synonyms: 2-(Perfluorooctyl)ethyl allyl sulfide; Allyl 2-(perfluorooctyl)ethyl sulphide; Allyl 1H,1H,2H,2H-perfluorodecyl sulphide

Database IDs

• CAS Number: 239463-91-3
• MDL Number: MFCD01862012
• PubChem SID: 160972650
• PubChem CID: 2737633

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.8771715
• LogD (pH = 7.4): 7.8771715
• Log P: 7.8771715
• Molar Refractivity: 70.7307 cm^3
• Polarizability: 26.599953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false