2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C18H22F16O8S2 — CID 58616475

About 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 58616475) has the molecular formula C18H22F16O8S2 and a molecular weight of 734.47 g/mol. Its IUPAC name is 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 58616475
• Molecular Formula: C18H22F16O8S2
• Molecular Weight: 734.47 g/mol
• Exact Mass: 734.05
• IUPAC Name: 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CCC(CCC(CC)CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOOO
• InChI: InChI=1S/C18H22F16O8S2/c1-3-9(7-11(19,20)13(23,24)39-15(27,28)17(31,32)43-42-41-35)5-6-10(4-2)8-12(21,22)14(25,26)40-16(29,30)18(33,34)44(36,37)38/h9-10,35H,3-8H2,1-2H3,(H,36,37,38)
• InChIKey: LBZQROSCBPLIPJ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.47
LogP ≤ 5	8.42
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-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 58616475) is 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is CCC(CCC(CC)CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOOO.

What is the InChIKey of 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is LBZQROSCBPLIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F16O8S2/c1-3-9(7-11(19,20)13(23,24)39-15(27,28)17(31,32)43-42-41-35)5-6-10(4-2)8-12(21,22)14(25,26)40-16(29,30)18(33,34)44(36,37)38/h9-10,35H,3-8H2,1-2H3,(H,36,37,38).

What are the key properties of 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 734.47 g/mol, XLogP of 8.42, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 58616475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).