1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate

• ChemBase ID: 11829
• Molecular Formular: C26H22F26O4S2
• Molecular Mass: 956.5389632
• Monoisotopic Mass: 956.0544349
• SMILES: C(=O)(/C=C/C(=O)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C26H22F26O4S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-11-57-9-1-7-55-13(53)3-4-14(54)56-8-2-10-58-12-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4H,1-2,5-12H2/b4-3+
• InChIKey: TYMGDYKDZSSLJM-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate; 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) but-2-enedioate
• IUPAC Traditional name: 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate; 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) but-2-enedioate
• Synonyms: Bis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl] fumarate; Bis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl]fumarate

Database IDs

• CAS Number: 56927-83-4
• MDL Number: MFCD01320740
• PubChem SID: 160975136
• PubChem CID: 5702806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.983683
• LogD (pH = 7.4): 11.983683
• Log P: 11.983683
• Molar Refractivity: 144.402 cm^3
• Polarizability: 54.310883 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 51-52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%