1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane

C16H8F26O2S2 — CID 12596032

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane (PubChem CID 12596032) has the molecular formula C16H8F26O2S2 and a molecular weight of 790.32 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane.

Molecular Properties

• Compound Name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane
• PubChem CID: 12596032
• Molecular Formula: C16H8F26O2S2
• Molecular Weight: 790.32 g/mol
• Exact Mass: 789.96
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane
• SMILES: O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H8F26O2S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-46(43,44)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2
• InChIKey: JGOICJDOLMCHBE-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 34.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.32
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane?

The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane (CID 12596032) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane.

What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane?

The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane?

The InChIKey is JGOICJDOLMCHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F26O2S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-46(43,44)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2.

What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane?

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane has a molecular weight of 790.32 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylsulfanyl)octane is sourced from PubChem (CID 12596032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).