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

C24H30F2O9S — CID 88942352

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

1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (PubChem CID 88942352) has the molecular formula C24H30F2O9S and a molecular weight of 532.56 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
• PubChem CID: 88942352
• Molecular Formula: C24H30F2O9S
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
• SMILES: CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C24H30F2O9S/c1-9(2)23(12-4-10-3-11(6-12)7-13(23)5-10)35-21(28)17-15-8-14-16(17)20(27)33-18(14)19(15)34-22(29)24(25,26)36(30,31)32/h9-19H,3-8H2,1-2H3,(H,30,31,32)
• InChIKey: UDIGSJRTRQFDJE-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	2.58
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-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (CID 88942352) is 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.

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

The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.

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

The InChIKey is UDIGSJRTRQFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O9S/c1-9(2)23(12-4-10-3-11(6-12)7-13(23)5-10)35-21(28)17-15-8-14-16(17)20(27)33-18(14)19(15)34-22(29)24(25,26)36(30,31)32/h9-19H,3-8H2,1-2H3,(H,30,31,32).

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

1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid has a molecular weight of 532.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 88942352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).