1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate

C20H17F3IO9S- — CID 164728345

About 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate

1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate (PubChem CID 164728345) has the molecular formula C20H17F3IO9S- and a molecular weight of 617.31 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
• PubChem CID: 164728345
• Molecular Formula: C20H17F3IO9S-
• Molecular Weight: 617.31 g/mol
• Exact Mass: 616.96
• IUPAC Name: 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1
• InChI: InChI=1S/C20H18F3IO9S/c21-12(20(22,23)34(28,29)30)5-6-31-18(26)13-10-7-11-14(13)19(27)33-16(11)15(10)32-17(25)8-1-3-9(24)4-2-8/h1-4,10-16H,5-7H2,(H,28,29,30)/p-1
• InChIKey: IVBVSFUVAPDBRE-UHFFFAOYSA-M
• XLogP: 2.03
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.31
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate?

The IUPAC name of 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate (CID 164728345) is 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate.

What is the SMILES notation for 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate?

The canonical SMILES for 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.

What is the InChIKey of 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate?

The InChIKey is IVBVSFUVAPDBRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18F3IO9S/c21-12(20(22,23)34(28,29)30)5-6-31-18(26)13-10-7-11-14(13)19(27)33-16(11)15(10)32-17(25)8-1-3-9(24)4-2-8/h1-4,10-16H,5-7H2,(H,28,29,30)/p-1.

What are the key properties of 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate?

1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate has a molecular weight of 617.31 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate is sourced from PubChem (CID 164728345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).