1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

C18H9F5I3O10S- — CID 164728055

About 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (PubChem CID 164728055) has the molecular formula C18H9F5I3O10S- and a molecular weight of 893.03 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 164728055
• Molecular Formula: C18H9F5I3O10S-
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.70
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C18H10F5I3O10S/c19-17(20,21)16(18(22,23)37(30,31)32)36-15(29)7-6-9-12(35-14(6)28)11(10(7)33-9)34-13(27)4-1-3(24)2-5(25)8(4)26/h1-2,6-7,9-12,16H,(H,30,31,32)/p-1
• InChIKey: YBHFMDAFEMXMTE-UHFFFAOYSA-M
• XLogP: 2.58
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (CID 164728055) is 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

The InChIKey is YBHFMDAFEMXMTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H10F5I3O10S/c19-17(20,21)16(18(22,23)37(30,31)32)36-15(29)7-6-9-12(35-14(6)28)11(10(7)33-9)34-13(27)4-1-3(24)2-5(25)8(4)26/h1-2,6-7,9-12,16H,(H,30,31,32)/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate has a molecular weight of 893.03 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 164728055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).