[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate

C10H2F20O4S — CID 18995438

About [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate (PubChem CID 18995438) has the molecular formula C10H2F20O4S and a molecular weight of 598.15 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate
• PubChem CID: 18995438
• Molecular Formula: C10H2F20O4S
• Molecular Weight: 598.15 g/mol
• Exact Mass: 597.94
• IUPAC Name: [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H2F20O4S/c11-2(12,1-33-35(31,32)10(28,29)30)8(24,25)34-9(26,27)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)23/h1H2
• InChIKey: RNQGVQHITGYZIM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.15
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate?

The IUPAC name of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate (CID 18995438) is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate.

What is the SMILES notation for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate?

The canonical SMILES for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate?

The InChIKey is RNQGVQHITGYZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F20O4S/c11-2(12,1-33-35(31,32)10(28,29)30)8(24,25)34-9(26,27)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)23/h1H2.

What are the key properties of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate?

[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate has a molecular weight of 598.15 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).