[2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate

C16H23F11O8S — CID 87329135

About [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate

[2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate (PubChem CID 87329135) has the molecular formula C16H23F11O8S and a molecular weight of 584.40 g/mol. Its IUPAC name is [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate
• PubChem CID: 87329135
• Molecular Formula: C16H23F11O8S
• Molecular Weight: 584.40 g/mol
• Exact Mass: 584.09
• IUPAC Name: [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate
• SMILES: COCCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C16H23F11O8S/c1-30-2-3-31-4-5-32-6-7-33-8-9-34-10-12(17,18)14(21,22)15(23,24)13(19,20)11-35-36(28,29)16(25,26)27/h2-11H2,1H3
• InChIKey: BPSCGTOPNCQXOO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.40
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate?

The IUPAC name of [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate (CID 87329135) is [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate.

What is the SMILES notation for [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate?

The canonical SMILES for [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate is COCCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F.

What is the InChIKey of [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate?

The InChIKey is BPSCGTOPNCQXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F11O8S/c1-30-2-3-31-4-5-32-6-7-33-8-9-34-10-12(17,18)14(21,22)15(23,24)13(19,20)11-35-36(28,29)16(25,26)27/h2-11H2,1H3.

What are the key properties of [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate?

[2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate has a molecular weight of 584.40 g/mol, XLogP of 3.11, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,3,3,4,4,5,5-octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate is sourced from PubChem (CID 87329135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).