1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid

C7HF13O5S — CID 22568765

About 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid (PubChem CID 22568765) has the molecular formula C7HF13O5S and a molecular weight of 444.12 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid
• PubChem CID: 22568765
• Molecular Formula: C7HF13O5S
• Molecular Weight: 444.12 g/mol
• Exact Mass: 443.93
• IUPAC Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
• InChI: InChI=1S/C7HF13O5S/c8-1(9)2(10)24-4(13,14)3(11,12)5(15,16)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)
• InChIKey: GOCWEKNFGHTVAA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.12
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid (CID 22568765) is 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid?

The InChIKey is GOCWEKNFGHTVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF13O5S/c8-1(9)2(10)24-4(13,14)3(11,12)5(15,16)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23).

What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid?

1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid has a molecular weight of 444.12 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid is sourced from PubChem (CID 22568765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).