3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid

C18H14F16O6S — CID 54344776

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

3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid (PubChem CID 54344776) has the molecular formula C18H14F16O6S and a molecular weight of 662.34 g/mol. Its IUPAC name is 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid
• PubChem CID: 54344776
• Molecular Formula: C18H14F16O6S
• Molecular Weight: 662.34 g/mol
• Exact Mass: 662.03
• IUPAC Name: 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c(CCCF)c1OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H14F16O6S/c1-8-4-5-10(41(35,36)37)9(3-2-6-19)11(8)38-7-12(20,21)39-17(31,32)18(33,34)40-16(29,30)14(24,25)13(22,23)15(26,27)28/h4-5H,2-3,6-7H2,1H3,(H,35,36,37)
• InChIKey: UBNHWQSRTCGVOZ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.34
LogP ≤ 5	6.76
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 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid?

The IUPAC name of 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid (CID 54344776) is 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid.

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

The canonical SMILES for 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCF)c1OCC(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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid?

The InChIKey is UBNHWQSRTCGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F16O6S/c1-8-4-5-10(41(35,36)37)9(3-2-6-19)11(8)38-7-12(20,21)39-17(31,32)18(33,34)40-16(29,30)14(24,25)13(22,23)15(26,27)28/h4-5H,2-3,6-7H2,1H3,(H,35,36,37).

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

3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid has a molecular weight of 662.34 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-(3-fluoropropyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54344776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).