2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate

C21H10F5I2O7S- — CID 177131230

About 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate

2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate (PubChem CID 177131230) has the molecular formula C21H10F5I2O7S- and a molecular weight of 755.17 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 177131230
• Molecular Formula: C21H10F5I2O7S-
• Molecular Weight: 755.17 g/mol
• Exact Mass: 754.82
• IUPAC Name: 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
• SMILES: O=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1C2C=CC(C2)C1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C21H11F5I2O7S/c22-13-14(23)16(25)18(17(26)15(13)24)35-21(30)12-7-2-1-6(3-7)11(12)20(29)34-8-4-9(27)19(10(28)5-8)36(31,32)33/h1-2,4-7,11-12H,3H2,(H,31,32,33)/p-1
• InChIKey: UOBUOJXJEOILNP-UHFFFAOYSA-M
• XLogP: 4.44
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.17
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate (CID 177131230) is 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate.

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

The canonical SMILES for 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate is O=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1C2C=CC(C2)C1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is UOBUOJXJEOILNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H11F5I2O7S/c22-13-14(23)16(25)18(17(26)15(13)24)35-21(30)12-7-2-1-6(3-7)11(12)20(29)34-8-4-9(27)19(10(28)5-8)36(31,32)33/h1-2,4-7,11-12H,3H2,(H,31,32,33)/p-1.

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

2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate has a molecular weight of 755.17 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177131230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).