2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid

C17H5F17O5 — CID 54240520

About 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid

2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid (PubChem CID 54240520) has the molecular formula C17H5F17O5 and a molecular weight of 612.19 g/mol. Its IUPAC name is 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid.

Molecular Properties

• Compound Name: 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid
• PubChem CID: 54240520
• Molecular Formula: C17H5F17O5
• Molecular Weight: 612.19 g/mol
• Exact Mass: 611.99
• IUPAC Name: 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid
• SMILES: O=C(O)c1ccc(C(=O)O)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C17H5F17O5/c18-7(8(19)39-6-3-4(9(35)36)1-2-5(6)10(37)38)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-3H,(H,35,36)(H,37,38)
• InChIKey: QPRFFDDPXYLAGO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.19
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid?

The IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid (CID 54240520) is 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid.

What is the SMILES notation for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid?

The canonical SMILES for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid?

The InChIKey is QPRFFDDPXYLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F17O5/c18-7(8(19)39-6-3-4(9(35)36)1-2-5(6)10(37)38)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-3H,(H,35,36)(H,37,38).

What are the key properties of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid?

2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid has a molecular weight of 612.19 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid is sourced from PubChem (CID 54240520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).