[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate

C12H2F24O4S — CID 18995437

About [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate (PubChem CID 18995437) has the molecular formula C12H2F24O4S and a molecular weight of 698.16 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate
• PubChem CID: 18995437
• Molecular Formula: C12H2F24O4S
• Molecular Weight: 698.16 g/mol
• Exact Mass: 697.93
• IUPAC Name: [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)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)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H2F24O4S/c13-2(14,1-39-41(37,38)12(34,35)36)10(30,31)40-11(32,33)8(25,26)6(21,22)4(17,18)3(15,16)5(19,20)7(23,24)9(27,28)29/h1H2
• InChIKey: SXWZIOSBILPZIT-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.16
LogP ≤ 5	7.06
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate?

The IUPAC name of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate (CID 18995437) is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate.

What is the SMILES notation for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate?

The canonical SMILES for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)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)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate?

The InChIKey is SXWZIOSBILPZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F24O4S/c13-2(14,1-39-41(37,38)12(34,35)36)10(30,31)40-11(32,33)8(25,26)6(21,22)4(17,18)3(15,16)5(19,20)7(23,24)9(27,28)29/h1H2.

What are the key properties of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate?

[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate has a molecular weight of 698.16 g/mol, XLogP of 7.06, 12 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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).