2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C20H26F16O8S2 — CID 58819234

About 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 58819234) has the molecular formula C20H26F16O8S2 and a molecular weight of 762.52 g/mol. Its IUPAC name is 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 58819234
• Molecular Formula: C20H26F16O8S2
• Molecular Weight: 762.52 g/mol
• Exact Mass: 762.08
• IUPAC Name: 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOOO
• InChI: InChI=1S/C20H26F16O8S2/c1-3-11(7-9-13(21,22)15(25,26)41-17(29,30)19(33,34)45-44-43-37)5-6-12(4-2)8-10-14(23,24)16(27,28)42-18(31,32)20(35,36)46(38,39)40/h11-12,37H,3-10H2,1-2H3,(H,38,39,40)
• InChIKey: DNBFJEYKBHRKHN-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.52
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 58819234) is 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is CCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOOO.

What is the InChIKey of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is DNBFJEYKBHRKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F16O8S2/c1-3-11(7-9-13(21,22)15(25,26)41-17(29,30)19(33,34)45-44-43-37)5-6-12(4-2)8-10-14(23,24)16(27,28)42-18(31,32)20(35,36)46(38,39)40/h11-12,37H,3-10H2,1-2H3,(H,38,39,40).

What are the key properties of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 762.52 g/mol, XLogP of 9.20, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 58819234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).