1,1,2-Triiodoethyl benzoate

C₉H₇I₃O₂ — CID 175454929

About 1,1,2-Triiodoethyl benzoate

1,1,2-Triiodoethyl benzoate (PubChem CID 175454929) has the molecular formula C₉H₇I₃O₂ and a molecular weight of 527.87 g/mol. Its IUPAC name is 1,1,2-triiodoethyl benzoate.

Molecular Properties

• Compound Name: 1,1,2-Triiodoethyl benzoate
• PubChem CID: 175454929
• Molecular Formula: C₉H₇I₃O₂
• Molecular Weight: 527.87 g/mol
• Exact Mass: 527.76
• IUPAC Name: 1,1,2-triiodoethyl benzoate
• SMILES: O=C(OC(I)(I)CI)c1ccccc1
• InChI: InChI=1S/C9H7I3O2/c10-6-9(11,12)14-8(13)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: LTGJEWFGXWAISC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.87
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2-Triiodoethyl benzoate?

The IUPAC name of 1,1,2-Triiodoethyl benzoate (CID 175454929) is 1,1,2-triiodoethyl benzoate.

What is the SMILES notation for 1,1,2-Triiodoethyl benzoate?

The canonical SMILES for 1,1,2-Triiodoethyl benzoate is O=C(OC(I)(I)CI)c1ccccc1.

What is the InChIKey of 1,1,2-Triiodoethyl benzoate?

The InChIKey is LTGJEWFGXWAISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I3O2/c10-6-9(11,12)14-8(13)7-4-2-1-3-5-7/h1-5H,6H2.

What are the key properties of 1,1,2-Triiodoethyl benzoate?

1,1,2-Triiodoethyl benzoate has a molecular weight of 527.87 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-Triiodoethyl benzoate is sourced from PubChem (CID 175454929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175454929 — identifiers, structure, computed properties (public domain)

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