4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C22H15I3O9S — CID 170531209

About 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 170531209) has the molecular formula C22H15I3O9S and a molecular weight of 836.13 g/mol. Its IUPAC name is 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 170531209
• Molecular Formula: C22H15I3O9S
• Molecular Weight: 836.13 g/mol
• Exact Mass: 835.76
• IUPAC Name: 4-[5-oxo-2-(2,3,6-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)ccc(I)c1I
• InChI: InChI=1S/C22H15I3O9S/c23-12-5-6-13(24)17(25)16(12)22(28)34-19-10-7-11-15(21(27)33-18(11)19)14(10)20(26)32-8-1-3-9(4-2-8)35(29,30)31/h1-6,10-11,14-15,18-19H,7H2,(H,29,30,31)
• InChIKey: AFMJHJQFZYUKJY-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': 'halogenated_ring_1', '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 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 170531209) is 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 4-[5-oxo-2-(2,3,6-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)ccc(I)c1I.

What is the InChIKey of 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

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

What are the key properties of 4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

4-[5-oxo-2-(2,3,6-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-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170531209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).