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

C17H13F15O6S — CID 54014899

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

2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 54014899) has the molecular formula C17H13F15O6S and a molecular weight of 630.32 g/mol. Its IUPAC name is 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
• PubChem CID: 54014899
• Molecular Formula: C17H13F15O6S
• Molecular Weight: 630.32 g/mol
• Exact Mass: 630.02
• IUPAC Name: 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c(CCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C17H13F15O6S/c1-8-2-3-10(39(33,34)35)9(6-8)4-5-36-7-11(18,19)37-16(29,30)17(31,32)38-15(27,28)13(22,23)12(20,21)14(24,25)26/h2-3,6H,4-5,7H2,1H3,(H,33,34,35)
• InChIKey: KUYIXOWDSIGPES-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.32
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid (CID 54014899) is 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid.

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

The canonical SMILES for 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

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

The InChIKey is KUYIXOWDSIGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F15O6S/c1-8-2-3-10(39(33,34)35)9(6-8)4-5-36-7-11(18,19)37-16(29,30)17(31,32)38-15(27,28)13(22,23)12(20,21)14(24,25)26/h2-3,6H,4-5,7H2,1H3,(H,33,34,35).

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

2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 630.32 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54014899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).