2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C21H8F4I3O10S- — CID 176604550

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 176604550) has the molecular formula C21H8F4I3O10S- and a molecular weight of 909.06 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• PubChem CID: 176604550
• Molecular Formula: C21H8F4I3O10S-
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.69
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(I)cc1I
• InChI: InChI=1S/C21H9F4I3O10S/c22-9-11(24)18(39(32,33)34)12(25)10(23)15(9)36-20(30)7-8-14-17(38-21(8)31)16(13(7)35-14)37-19(29)6-4(27)1-3(26)2-5(6)28/h1-2,7-8,13-14,16-17H,(H,32,33,34)/p-1
• InChIKey: MQBFEFPIFVCDQF-UHFFFAOYSA-M
• XLogP: 3.03
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 176604550) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[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-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The InChIKey is MQBFEFPIFVCDQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H9F4I3O10S/c22-9-11(24)18(39(32,33)34)12(25)10(23)15(9)36-20(30)7-8-14-17(38-21(8)31)16(13(7)35-14)37-19(29)6-4(27)1-3(26)2-5(6)28/h1-2,7-8,13-14,16-17H,(H,32,33,34)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 909.06 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).