[5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate

C18H15F15O5S — CID 18995379

About [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate

[5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate (PubChem CID 18995379) has the molecular formula C18H15F15O5S and a molecular weight of 628.35 g/mol. Its IUPAC name is [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate
• PubChem CID: 18995379
• Molecular Formula: C18H15F15O5S
• Molecular Weight: 628.35 g/mol
• Exact Mass: 628.04
• IUPAC Name: [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C18H15F15O5S/c1-10-4-6-11(7-5-10)39(34,35)36-9-3-2-8-12(19,20)37-17(30,31)18(32,33)38-16(28,29)14(23,24)13(21,22)15(25,26)27/h4-7H,2-3,8-9H2,1H3
• InChIKey: OIQAOEMGFRHJQS-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.35
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate (CID 18995379) is [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

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

The InChIKey is OIQAOEMGFRHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F15O5S/c1-10-4-6-11(7-5-10)39(34,35)36-9-3-2-8-12(19,20)37-17(30,31)18(32,33)38-16(28,29)14(23,24)13(21,22)15(25,26)27/h4-7H,2-3,8-9H2,1H3.

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

[5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate has a molecular weight of 628.35 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18995379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).