1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C22H26F2O9S — CID 121481224

About 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 121481224) has the molecular formula C22H26F2O9S and a molecular weight of 504.50 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
• PubChem CID: 121481224
• Molecular Formula: C22H26F2O9S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.13
• IUPAC Name: 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
• SMILES: CC1C2CC3CC(C2)CC1(OC(=O)C1C2CC4C(OC(=O)C41)C2OC(=O)C(F)(F)S(=O)(=O)O)C3
• InChI: InChI=1S/C22H26F2O9S/c1-8-11-3-9-2-10(4-11)7-21(8,6-9)33-19(26)15-13-5-12-14(15)18(25)31-16(12)17(13)32-20(27)22(23,24)34(28,29)30/h8-17H,2-7H2,1H3,(H,28,29,30)
• InChIKey: LEIOSXIDRGXJCW-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	1.94
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 121481224) is 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is CC1C2CC3CC(C2)CC1(OC(=O)C1C2CC4C(OC(=O)C41)C2OC(=O)C(F)(F)S(=O)(=O)O)C3.

What is the InChIKey of 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The InChIKey is LEIOSXIDRGXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O9S/c1-8-11-3-9-2-10(4-11)7-21(8,6-9)33-19(26)15-13-5-12-14(15)18(25)31-16(12)17(13)32-20(27)22(23,24)34(28,29)30/h8-17H,2-7H2,1H3,(H,28,29,30).

What are the key properties of 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 504.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 121481224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).