3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

C10H9F13O7S — CID 158094318

About 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 158094318) has the molecular formula C10H9F13O7S and a molecular weight of 520.22 g/mol. Its IUPAC name is 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
• PubChem CID: 158094318
• Molecular Formula: C10H9F13O7S
• Molecular Weight: 520.22 g/mol
• Exact Mass: 519.99
• IUPAC Name: 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
• InChI: InChI=1S/C10H9F13O7S/c11-5(12,4-27-2-1-3-31(24,25)26)28-6(13,14)7(15,16)29-8(17,18)9(19,20)30-10(21,22)23/h1-4H2,(H,24,25,26)
• InChIKey: IFTBKSKYAYYLRW-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.22
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (CID 158094318) is 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F.

What is the InChIKey of 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The InChIKey is IFTBKSKYAYYLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13O7S/c11-5(12,4-27-2-1-3-31(24,25)26)28-6(13,14)7(15,16)29-8(17,18)9(19,20)30-10(21,22)23/h1-4H2,(H,24,25,26).

What are the key properties of 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 520.22 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 158094318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).