1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid

C8HF17O5S — CID 139595561

About 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid (PubChem CID 139595561) has the molecular formula C8HF17O5S and a molecular weight of 532.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid
• PubChem CID: 139595561
• Molecular Formula: C8HF17O5S
• Molecular Weight: 532.12 g/mol
• Exact Mass: 531.93
• IUPAC Name: 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
• InChI: InChI=1S/C8HF17O5S/c9-1(10,2(11,12)8(24,25)31(26,27)28)4(16,17)29-6(20,21)7(22,23)30-5(18,19)3(13,14)15/h(H,26,27,28)
• InChIKey: JGLWQYHREZXMGM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.12
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid (CID 139595561) is 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid?

The InChIKey is JGLWQYHREZXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O5S/c9-1(10,2(11,12)8(24,25)31(26,27)28)4(16,17)29-6(20,21)7(22,23)30-5(18,19)3(13,14)15/h(H,26,27,28).

What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid?

1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid has a molecular weight of 532.12 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 139595561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).