2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C22H24F2O7S — CID 58364150

IUPAC2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C22H24F2O7S/c1-2-14-3-5-17(6-4-14)18(25)31-21-10-15-7-16(11-21)9-20(8-15,12-21)13-30-19(26)22(23,24)32(27,28)29/h2-6,15-16H,1,7-13H2,(H,27,28,29)
InChIKeyLHQIUTITMQMNGE-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.85
Rot. Bonds7

About 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58364150) has the molecular formula C22H24F2O7S and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58364150
Molecular FormulaC22H24F2O7S
Molecular Weight470.49 g/mol
Exact Mass470.12
IUPAC Name2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C22H24F2O7S/c1-2-14-3-5-17(6-4-14)18(25)31-21-10-15-7-16(11-21)9-20(8-15,12-21)13-30-19(26)22(23,24)32(27,28)29/h2-6,15-16H,1,7-13H2,(H,27,28,29)
InChIKeyLHQIUTITMQMNGE-UHFFFAOYSA-N
XLogP3.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic 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 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58364150) is 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is C=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is LHQIUTITMQMNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O7S/c1-2-14-3-5-17(6-4-14)18(25)31-21-10-15-7-16(11-21)9-20(8-15,12-21)13-30-19(26)22(23,24)32(27,28)29/h2-6,15-16H,1,7-13H2,(H,27,28,29).
What are the key properties of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 470.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58364150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).