5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid

C14H10F16O7S — CID 87172929

About 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid

5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid (PubChem CID 87172929) has the molecular formula C14H10F16O7S and a molecular weight of 626.26 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid.

Molecular Properties

• Compound Name: 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid
• PubChem CID: 87172929
• Molecular Formula: C14H10F16O7S
• Molecular Weight: 626.26 g/mol
• Exact Mass: 625.99
• IUPAC Name: 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid
• SMILES: O=C(O)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O
• InChI: InChI=1S/C14H10F16O7S/c15-5(16)11(23,24)13(27,28)9(19,20)2-8(1-4(31)32,38(34,35)36)7(33)37-3-10(21,22)14(29,30)12(25,26)6(17)18/h5-6H,1-3H2,(H,31,32)(H,34,35,36)
• InChIKey: XSHMJQLTKRNABL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.26
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
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 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid?

The IUPAC name of 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid (CID 87172929) is 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid.

What is the SMILES notation for 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid?

The canonical SMILES for 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid is O=C(O)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O.

What is the InChIKey of 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid?

The InChIKey is XSHMJQLTKRNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F16O7S/c15-5(16)11(23,24)13(27,28)9(19,20)2-8(1-4(31)32,38(34,35)36)7(33)37-3-10(21,22)14(29,30)12(25,26)6(17)18/h5-6H,1-3H2,(H,31,32)(H,34,35,36).

What are the key properties of 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid?

5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid has a molecular weight of 626.26 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid is sourced from PubChem (CID 87172929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).