2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid

C11H3F6I3O4 — CID 164746625

IUPAC2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C11H3F6I3O4/c12-9(13,7(21)22)11(16,17)10(14,15)8(23)24-6-4(19)1-3(18)2-5(6)20/h1-2H,(H,21,22)
InChIKeyGNSYQVLDZJFNNV-UHFFFAOYSA-N
MW693.84 g/mol
LogP4.40
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid

2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid (PubChem CID 164746625) has the molecular formula C11H3F6I3O4 and a molecular weight of 693.84 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid
PubChem CID164746625
Molecular FormulaC11H3F6I3O4
Molecular Weight693.84 g/mol
Exact Mass693.71
IUPAC Name2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C11H3F6I3O4/c12-9(13,7(21)22)11(16,17)10(14,15)8(23)24-6-4(19)1-3(18)2-5(6)20/h1-2H,(H,21,22)
InChIKeyGNSYQVLDZJFNNV-UHFFFAOYSA-N
XLogP4.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid (CID 164746625) is 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid?
The InChIKey is GNSYQVLDZJFNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F6I3O4/c12-9(13,7(21)22)11(16,17)10(14,15)8(23)24-6-4(19)1-3(18)2-5(6)20/h1-2H,(H,21,22).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid?
2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid has a molecular weight of 693.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid is sourced from PubChem (CID 164746625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).