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

C28H26I2O9S — CID 170531045

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

2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 170531045) has the molecular formula C28H26I2O9S and a molecular weight of 792.38 g/mol. Its IUPAC name is 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 170531045
• Molecular Formula: C28H26I2O9S
• Molecular Weight: 792.38 g/mol
• Exact Mass: 791.94
• IUPAC Name: 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccc(I)c(I)c1
• InChI: InChI=1S/C28H26I2O9S/c29-19-8-6-14(10-20(19)30)26(31)38-24-17-12-18-23(28(33)39-25(18)24)22(17)27(32)37-15-7-9-21(40(34,35)36)16(11-15)13-4-2-1-3-5-13/h6-11,13,17-18,22-25H,1-5,12H2,(H,34,35,36)
• InChIKey: MHUQOCWBOBMGSV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.38
LogP ≤ 5	5.13
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 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 170531045) is 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

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

The canonical SMILES for 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccc(I)c(I)c1.

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

The InChIKey is MHUQOCWBOBMGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26I2O9S/c29-19-8-6-14(10-20(19)30)26(31)38-24-17-12-18-23(28(33)39-25(18)24)22(17)27(32)37-15-7-9-21(40(34,35)36)16(11-15)13-4-2-1-3-5-13/h6-11,13,17-18,22-25H,1-5,12H2,(H,34,35,36).

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

2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 792.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170531045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).