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

C13H13F15O7S — CID 18359607

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-hydroxypentane-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-hydroxypentane-1-sulfonic acid (PubChem CID 18359607) has the molecular formula C13H13F15O7S and a molecular weight of 598.28 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-hydroxypentane-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-hydroxypentane-1-sulfonic acid
• PubChem CID: 18359607
• Molecular Formula: C13H13F15O7S
• Molecular Weight: 598.28 g/mol
• Exact Mass: 598.01
• 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-hydroxypentane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCC(O)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/C13H13F15O7S/c14-7(15,5-33-4-6(29)2-1-3-36(30,31)32)34-12(25,26)13(27,28)35-11(23,24)9(18,19)8(16,17)10(20,21)22/h6,29H,1-5H2,(H,30,31,32)
• InChIKey: DKDHCLFJLWSAJX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.28
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-hydroxypentane-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-hydroxypentane-1-sulfonic acid (CID 18359607) 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-hydroxypentane-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-hydroxypentane-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-hydroxypentane-1-sulfonic acid is O=S(=O)(O)CCCC(O)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-hydroxypentane-1-sulfonic acid?

The InChIKey is DKDHCLFJLWSAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15O7S/c14-7(15,5-33-4-6(29)2-1-3-36(30,31)32)34-12(25,26)13(27,28)35-11(23,24)9(18,19)8(16,17)10(20,21)22/h6,29H,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-hydroxypentane-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-hydroxypentane-1-sulfonic acid has a molecular weight of 598.28 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxypentane-1-sulfonic acid is sourced from PubChem (CID 18359607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).