2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid

C21H13Br3I2O7S — CID 177131487

About 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid

2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid (PubChem CID 177131487) has the molecular formula C21H13Br3I2O7S and a molecular weight of 902.91 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 177131487
• Molecular Formula: C21H13Br3I2O7S
• Molecular Weight: 902.91 g/mol
• Exact Mass: 899.60
• IUPAC Name: 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid
• SMILES: O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C1C2C=CC(C2)C1C(=O)Oc1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C21H13Br3I2O7S/c22-10-4-12(23)18(13(24)5-10)33-21(28)17-9-2-1-8(3-9)16(17)20(27)32-11-6-14(25)19(15(26)7-11)34(29,30)31/h1-2,4-9,16-17H,3H2,(H,29,30,31)
• InChIKey: USVYTTQBBWMJNP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.91
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid (CID 177131487) is 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C1C2C=CC(C2)C1C(=O)Oc1c(Br)cc(Br)cc1Br.

What is the InChIKey of 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid?

The InChIKey is USVYTTQBBWMJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br3I2O7S/c22-10-4-12(23)18(13(24)5-10)33-21(28)17-9-2-1-8(3-9)16(17)20(27)32-11-6-14(25)19(15(26)7-11)34(29,30)31/h1-2,4-9,16-17H,3H2,(H,29,30,31).

What are the key properties of 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid?

2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid has a molecular weight of 902.91 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).