bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate

C26H22F26O4S2 — CID 2736066

About bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate

bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate (PubChem CID 2736066) has the molecular formula C26H22F26O4S2 and a molecular weight of 956.54 g/mol. Its IUPAC name is bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate.

Molecular Properties

• Compound Name: bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate
• PubChem CID: 2736066
• Molecular Formula: C26H22F26O4S2
• Molecular Weight: 956.54 g/mol
• Exact Mass: 956.05
• IUPAC Name: bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate
• SMILES: O=C(C=CC(=O)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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
• InChIKey: TYMGDYKDZSSLJM-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.54
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate?

The IUPAC name of bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate (CID 2736066) is bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate.

What is the SMILES notation for bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate?

The canonical SMILES for bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate is O=C(C=CC(=O)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate?

The InChIKey is TYMGDYKDZSSLJM-UHFFFAOYSA-N. The full InChI is 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.

What are the key properties of bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate?

bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate has a molecular weight of 956.54 g/mol, XLogP of 11.13, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] but-2-enedioate is sourced from PubChem (CID 2736066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).