CAS 56927-83-4|1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate|Bis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl] fumarate|1,4-bis({3-[(3,3,4,4,5,5,6,6,7,...

General Information

Structure

Molecular Formula

C₂₆H₂₂F₂₆O₄S₂

Molecular Mass

956.5389632

Exact Mass

956.0544349

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

11.983683

LogD (pH = 7.4)

11.983683

Log P

11.983683

Molar Refractivity

144.402

Polarizability

54.310883

Polar Surface Area

52.6

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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] fumarateBis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl]fumarate

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties