1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane

• ChemBase ID: 97427
• Molecular Formular: C20H8F34S2
• Molecular Mass: 958.3532288
• Monoisotopic Mass: 957.95245174
• SMILES: FC(F)(F)C(C(C(C(C(F)(F)C(C(CCSSCCC(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(F)(F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C20H8F34S2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-56-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2
• InChIKey: PFSDZNASIFXROJ-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-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfanyl]decane
• Synonyms: Bis(1H,1H,2H,2H-perfluorodecyl)disulphide 97%

Database IDs

• CAS Number: 42977-21-9
• MDL Number: MFCD08457554
• PubChem SID: 162084034
• PubChem CID: 3016400

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.558404
• LogD (pH = 7.4): 13.558404
• Log P: 13.558404
• Molar Refractivity: 112.2474 cm^3
• Polarizability: 43.395405 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75°C

Safety Information

• Storage Warning: Irritant