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

C22H26F2O10S — CID 88942514

IUPAC1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
SMILESO=C(COC12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C22H26F2O10S/c23-22(24,35(28,29)30)20(27)34-16-11-1-9-2-12(16)7-21(5-9,6-11)31-8-15(25)32-17-10-3-13-14(4-10)19(26)33-18(13)17/h9-14,16-18H,1-8H2,(H,28,29,30)
InChIKeyUDEONNVGNHULJH-UHFFFAOYSA-N
MW520.50 g/mol
LogP1.47
Rot. Bonds7

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

1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid (PubChem CID 88942514) has the molecular formula C22H26F2O10S and a molecular weight of 520.50 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
PubChem CID88942514
Molecular FormulaC22H26F2O10S
Molecular Weight520.50 g/mol
Exact Mass520.12
IUPAC Name1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
SMILESO=C(COC12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C22H26F2O10S/c23-22(24,35(28,29)30)20(27)34-16-11-1-9-2-12(16)7-21(5-9,6-11)31-8-15(25)32-17-10-3-13-14(4-10)19(26)33-18(13)17/h9-14,16-18H,1-8H2,(H,28,29,30)
InChIKeyUDEONNVGNHULJH-UHFFFAOYSA-N
XLogP1.47
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid (CID 88942514) is 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid is O=C(COC12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid?
The InChIKey is UDEONNVGNHULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O10S/c23-22(24,35(28,29)30)20(27)34-16-11-1-9-2-12(16)7-21(5-9,6-11)31-8-15(25)32-17-10-3-13-14(4-10)19(26)33-18(13)17/h9-14,16-18H,1-8H2,(H,28,29,30).
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid has a molecular weight of 520.50 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid is sourced from PubChem (CID 88942514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).