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

C13H9F19O7S — CID 175708911

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

3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 175708911) has the molecular formula C13H9F19O7S and a molecular weight of 670.24 g/mol. Its IUPAC name is 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
• PubChem CID: 175708911
• Molecular Formula: C13H9F19O7S
• Molecular Weight: 670.24 g/mol
• Exact Mass: 669.98
• IUPAC Name: 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)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)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H9F19O7S/c14-5(15,4-36-2-1-3-40(33,34)35)37-10(25,26)11(27,28)39-13(31,32)12(29,30)38-9(23,24)7(18,19)6(16,17)8(20,21)22/h1-4H2,(H,33,34,35)
• InChIKey: DDMXPENKUCKTGS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.24
LogP ≤ 5	5.72
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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (CID 175708911) is 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)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)C(F)(F)C(F)(F)C(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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The InChIKey is DDMXPENKUCKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F19O7S/c14-5(15,4-36-2-1-3-40(33,34)35)37-10(25,26)11(27,28)39-13(31,32)12(29,30)38-9(23,24)7(18,19)6(16,17)8(20,21)22/h1-4H2,(H,33,34,35).

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

3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 670.24 g/mol, XLogP of 5.72, 16 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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 175708911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).