2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C28H40F2O10S — CID 88942519

About 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88942519) has the molecular formula C28H40F2O10S and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 88942519
• Molecular Formula: C28H40F2O10S
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CCC1(OCCOC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC1CC(OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2
• InChI: InChI=1S/C28H40F2O10S/c1-2-27(38-4-3-37-23(32)28(29,30)41(34,35)36)20-6-17-7-21(27)14-25(10-17,13-20)39-15-22(31)40-26-11-18-5-19(12-26)9-24(33,8-18)16-26/h17-21,33H,2-16H2,1H3,(H,34,35,36)
• InChIKey: ATOKMUYDESSQCQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88942519) is 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OCCOC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC1CC(OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.

What is the InChIKey of 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is ATOKMUYDESSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O10S/c1-2-27(38-4-3-37-23(32)28(29,30)41(34,35)36)20-6-17-7-21(27)14-25(10-17,13-20)39-15-22(31)40-26-11-18-5-19(12-26)9-24(33,8-18)16-26/h17-21,33H,2-16H2,1H3,(H,34,35,36).

What are the key properties of 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 606.68 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88942519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).