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

C27H38F2O8S — CID 88579287

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

2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88579287) has the molecular formula C27H38F2O8S and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 88579287
• Molecular Formula: C27H38F2O8S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CCC1(OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC1CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2
• InChI: InChI=1S/C27H38F2O8S/c1-3-26(37-23(31)27(28,29)38(32,33)34)20-9-17-10-21(26)13-25(11-17,12-20)35-14-22(30)36-24(2)18-5-15-4-16(7-18)8-19(24)6-15/h15-21H,3-14H2,1-2H3,(H,32,33,34)
• InChIKey: ARPJAFABMIUEFC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88579287) is 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

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

The canonical SMILES for 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC1CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.

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

The InChIKey is ARPJAFABMIUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O8S/c1-3-26(37-23(31)27(28,29)38(32,33)34)20-9-17-10-21(26)13-25(11-17,12-20)35-14-22(30)36-24(2)18-5-15-4-16(7-18)8-19(24)6-15/h15-21H,3-14H2,1-2H3,(H,32,33,34).

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

2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 560.66 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88579287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).