2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid

C₁₄H₈I₂O₇S — CID 177131225

About 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid

2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid (PubChem CID 177131225) has the molecular formula C₁₄H₈I₂O₇S and a molecular weight of 574.09 g/mol. Its IUPAC name is 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
• PubChem CID: 177131225
• Molecular Formula: C₁₄H₈I₂O₇S
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.81
• IUPAC Name: 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
• SMILES: O=C(Oc1ccccc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
• InChI: InChI=1S/C14H8I2O7S/c15-10-6-9(7-11(16)12(10)24(19,20)21)23-14(18)13(17)22-8-4-2-1-3-5-8/h1-7H,(H,19,20,21)
• InChIKey: DEUPDCBPNCRJSC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?

The IUPAC name of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid (CID 177131225) is 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid is O=C(Oc1ccccc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.

What is the InChIKey of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?

The InChIKey is DEUPDCBPNCRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I2O7S/c15-10-6-9(7-11(16)12(10)24(19,20)21)23-14(18)13(17)22-8-4-2-1-3-5-8/h1-7H,(H,19,20,21).

What are the key properties of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?

2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid has a molecular weight of 574.09 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid is sourced from PubChem (CID 177131225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177131225 — identifiers, structure, computed properties (public domain)

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