8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid

C16H18F16O6S — CID 18359579

About 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid

8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid (PubChem CID 18359579) has the molecular formula C16H18F16O6S and a molecular weight of 642.35 g/mol. Its IUPAC name is 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid.

Molecular Properties

• Compound Name: 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid
• PubChem CID: 18359579
• Molecular Formula: C16H18F16O6S
• Molecular Weight: 642.35 g/mol
• Exact Mass: 642.06
• IUPAC Name: 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCCCCC(F)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/C16H18F16O6S/c17-9(5-3-1-2-4-6-39(33,34)35)7-36-8-10(18,19)37-15(29,30)16(31,32)38-14(27,28)12(22,23)11(20,21)13(24,25)26/h9H,1-8H2,(H,33,34,35)
• InChIKey: ZBLDBIRLRJYVAW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.35
LogP ≤ 5	6.42
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 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid?

The IUPAC name of 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid (CID 18359579) is 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid.

What is the SMILES notation for 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid?

The canonical SMILES for 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid is O=S(=O)(O)CCCCCCC(F)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 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid?

The InChIKey is ZBLDBIRLRJYVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F16O6S/c17-9(5-3-1-2-4-6-39(33,34)35)7-36-8-10(18,19)37-15(29,30)16(31,32)38-14(27,28)12(22,23)11(20,21)13(24,25)26/h9H,1-8H2,(H,33,34,35).

What are the key properties of 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid?

8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid has a molecular weight of 642.35 g/mol, XLogP of 6.42, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid is sourced from PubChem (CID 18359579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).