4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C22H15I3O9S — CID 170530972

About 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 170530972) has the molecular formula C22H15I3O9S and a molecular weight of 836.13 g/mol. Its IUPAC name is 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 170530972
• Molecular Formula: C22H15I3O9S
• Molecular Weight: 836.13 g/mol
• Exact Mass: 835.76
• IUPAC Name: 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1)c1c(I)cc(I)cc1I
• InChI: InChI=1S/C22H15I3O9S/c23-8-5-13(24)17(14(25)6-8)22(28)34-19-11-7-12-16(21(27)33-18(12)19)15(11)20(26)32-9-1-3-10(4-2-9)35(29,30)31/h1-6,11-12,15-16,18-19H,7H2,(H,29,30,31)
• InChIKey: ZIPQLHZDXKXKNF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.13
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 170530972) is 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1)c1c(I)cc(I)cc1I.

What is the InChIKey of 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

The InChIKey is ZIPQLHZDXKXKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15I3O9S/c23-8-5-13(24)17(14(25)6-8)22(28)34-19-11-7-12-16(21(27)33-18(12)19)15(11)20(26)32-9-1-3-10(4-2-9)35(29,30)31/h1-6,11-12,15-16,18-19H,7H2,(H,29,30,31).

What are the key properties of 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 836.13 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170530972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).