1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid

C22H23F2IO9S — CID 176879483

About 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid

1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid (PubChem CID 176879483) has the molecular formula C22H23F2IO9S and a molecular weight of 628.38 g/mol. Its IUPAC name is 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid
• PubChem CID: 176879483
• Molecular Formula: C22H23F2IO9S
• Molecular Weight: 628.38 g/mol
• Exact Mass: 628.01
• IUPAC Name: 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid
• SMILES: CC(C)(CCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)c1ccc(I)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C22H23F2IO9S/c1-21(2,22(23,24)35(29,30)31)7-8-32-19(27)14-12-9-13-15(14)20(28)34-17(13)16(12)33-18(26)10-3-5-11(25)6-4-10/h3-6,12-17H,7-9H2,1-2H3,(H,29,30,31)
• InChIKey: HBJAVWBMAPFRHD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.38
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid (CID 176879483) is 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid is CC(C)(CCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)c1ccc(I)cc1)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid?

The InChIKey is HBJAVWBMAPFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2IO9S/c1-21(2,22(23,24)35(29,30)31)7-8-32-19(27)14-12-9-13-15(14)20(28)34-17(13)16(12)33-18(26)10-3-5-11(25)6-4-10/h3-6,12-17H,7-9H2,1-2H3,(H,29,30,31).

What are the key properties of 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid?

1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid has a molecular weight of 628.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 176879483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).