5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid

C13H12F16O6S — CID 18359603

About 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid

5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid (PubChem CID 18359603) has the molecular formula C13H12F16O6S and a molecular weight of 600.27 g/mol. Its IUPAC name is 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid
• PubChem CID: 18359603
• Molecular Formula: C13H12F16O6S
• Molecular Weight: 600.27 g/mol
• Exact Mass: 600.01
• IUPAC Name: 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCC(F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H12F16O6S/c14-6(2-1-3-36(30,31)32)4-33-5-7(15,16)34-12(26,27)13(28,29)35-11(24,25)9(19,20)8(17,18)10(21,22)23/h6H,1-5H2,(H,30,31,32)
• InChIKey: ITMCEHOYHPKSTK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.27
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid?

The IUPAC name of 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid (CID 18359603) is 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid.

What is the SMILES notation for 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid?

The canonical SMILES for 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid is O=S(=O)(O)CCCC(F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid?

The InChIKey is ITMCEHOYHPKSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F16O6S/c14-6(2-1-3-36(30,31)32)4-33-5-7(15,16)34-12(26,27)13(28,29)35-11(24,25)9(19,20)8(17,18)10(21,22)23/h6H,1-5H2,(H,30,31,32).

What are the key properties of 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid?

5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid has a molecular weight of 600.27 g/mol, XLogP of 5.25, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-4-fluoropentane-1-sulfonic acid is sourced from PubChem (CID 18359603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).