2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride

C9Cl3I3O3 — CID 12940477

IUPAC2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride
SMILESO=C(Cl)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C9Cl3I3O3/c10-7(16)1-4(13)2(8(11)17)6(15)3(5(1)14)9(12)18
InChIKeyUEQABUISLVYURQ-UHFFFAOYSA-N
MW643.17 g/mol
LogP4.64
Rot. Bonds3

About 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride

2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride (PubChem CID 12940477) has the molecular formula C9Cl3I3O3 and a molecular weight of 643.17 g/mol. Its IUPAC name is 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride.

Molecular Properties

Compound Name2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride
PubChem CID12940477
Molecular FormulaC9Cl3I3O3
Molecular Weight643.17 g/mol
Exact Mass641.60
IUPAC Name2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride
SMILESO=C(Cl)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C9Cl3I3O3/c10-7(16)1-4(13)2(8(11)17)6(15)3(5(1)14)9(12)18
InChIKeyUEQABUISLVYURQ-UHFFFAOYSA-N
XLogP4.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.17
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride?
The IUPAC name of 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride (CID 12940477) is 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride.
What is the SMILES notation for 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride?
The canonical SMILES for 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride is O=C(Cl)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride?
The InChIKey is UEQABUISLVYURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Cl3I3O3/c10-7(16)1-4(13)2(8(11)17)6(15)3(5(1)14)9(12)18.
What are the key properties of 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride?
2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride has a molecular weight of 643.17 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodobenzene-1,3,5-tricarbonyl chloride is sourced from PubChem (CID 12940477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).