2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C22H10F5I2O9S- — CID 177131919

About 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 177131919) has the molecular formula C22H10F5I2O9S- and a molecular weight of 799.18 g/mol. Its IUPAC name is 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• PubChem CID: 177131919
• Molecular Formula: C22H10F5I2O9S-
• Molecular Weight: 799.18 g/mol
• Exact Mass: 798.81
• IUPAC Name: 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C22H11F5I2O9S/c23-12-11(13(24)15(26)16(27)14(12)25)22(32)38-18-5-3-6-10(21(31)37-17(6)18)9(5)20(30)36-4-1-7(28)19(8(29)2-4)39(33,34)35/h1-2,5-6,9-10,17-18H,3H2,(H,33,34,35)/p-1
• InChIKey: UGINPPXAGFJVTK-UHFFFAOYSA-M
• XLogP: 3.43
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.18
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': '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-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 177131919) is 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

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

The canonical SMILES for 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is UGINPPXAGFJVTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H11F5I2O9S/c23-12-11(13(24)15(26)16(27)14(12)25)22(32)38-18-5-3-6-10(21(31)37-17(6)18)9(5)20(30)36-4-1-7(28)19(8(29)2-4)39(33,34)35/h1-2,5-6,9-10,17-18H,3H2,(H,33,34,35)/p-1.

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

2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 799.18 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[5-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177131919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).