3,5-diiodo-2-iodylbenzoic acid

C7H3I3O4 — CID 23357814

IUPAC3,5-diiodo-2-iodylbenzoic acid
SMILESO=C(O)c1cc(I)cc(I)c1I(=O)=O
InChIInChI=1S/C7H3I3O4/c8-3-1-4(7(11)12)6(10(13)14)5(9)2-3/h1-2H,(H,11,12)
InChIKeyOIHDFIYGFZQTDL-UHFFFAOYSA-N
MW531.81 g/mol
LogP2.96
Rot. Bonds2

About 3,5-diiodo-2-iodylbenzoic acid

3,5-diiodo-2-iodylbenzoic acid (PubChem CID 23357814) has the molecular formula C7H3I3O4 and a molecular weight of 531.81 g/mol. Its IUPAC name is 3,5-diiodo-2-iodylbenzoic acid.

Molecular Properties

Compound Name3,5-diiodo-2-iodylbenzoic acid
PubChem CID23357814
Molecular FormulaC7H3I3O4
Molecular Weight531.81 g/mol
Exact Mass531.72
IUPAC Name3,5-diiodo-2-iodylbenzoic acid
SMILESO=C(O)c1cc(I)cc(I)c1I(=O)=O
InChIInChI=1S/C7H3I3O4/c8-3-1-4(7(11)12)6(10(13)14)5(9)2-3/h1-2H,(H,11,12)
InChIKeyOIHDFIYGFZQTDL-UHFFFAOYSA-N
XLogP2.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-iodylbenzoic acid?
The IUPAC name of 3,5-diiodo-2-iodylbenzoic acid (CID 23357814) is 3,5-diiodo-2-iodylbenzoic acid.
What is the SMILES notation for 3,5-diiodo-2-iodylbenzoic acid?
The canonical SMILES for 3,5-diiodo-2-iodylbenzoic acid is O=C(O)c1cc(I)cc(I)c1I(=O)=O.
What is the InChIKey of 3,5-diiodo-2-iodylbenzoic acid?
The InChIKey is OIHDFIYGFZQTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I3O4/c8-3-1-4(7(11)12)6(10(13)14)5(9)2-3/h1-2H,(H,11,12).
What are the key properties of 3,5-diiodo-2-iodylbenzoic acid?
3,5-diiodo-2-iodylbenzoic acid has a molecular weight of 531.81 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-iodylbenzoic acid is sourced from PubChem (CID 23357814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).