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

C22H10F4I3O9S- — CID 176604596

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

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 176604596) has the molecular formula C22H10F4I3O9S- and a molecular weight of 907.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• PubChem CID: 176604596
• Molecular Formula: C22H10F4I3O9S-
• Molecular Weight: 907.08 g/mol
• Exact Mass: 906.71
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I
• InChI: InChI=1S/C22H11F4I3O9S/c23-12-14(25)19(39(33,34)35)15(26)13(24)18(12)38-21(31)10-6-3-5-9(10)20(30)36-16(5)17(6)37-22(32)11-7(28)1-4(27)2-8(11)29/h1-2,5-6,9-10,16-17H,3H2,(H,33,34,35)/p-1
• InChIKey: JBSQPKXYOQFSAZ-UHFFFAOYSA-M
• XLogP: 3.90
• 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	907.08
LogP ≤ 5	3.90
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': '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 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 176604596) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

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

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I.

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

The InChIKey is JBSQPKXYOQFSAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H11F4I3O9S/c23-12-14(25)19(39(33,34)35)15(26)13(24)18(12)38-21(31)10-6-3-5-9(10)20(30)36-16(5)17(6)37-22(32)11-7(28)1-4(27)2-8(11)29/h1-2,5-6,9-10,16-17H,3H2,(H,33,34,35)/p-1.

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

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 907.08 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).