[2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate

C53H62F8O10S2 — CID 141259940

About [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate

[2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate (PubChem CID 141259940) has the molecular formula C53H62F8O10S2 and a molecular weight of 1075.19 g/mol. Its IUPAC name is [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate.

Molecular Properties

• Compound Name: [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate
• PubChem CID: 141259940
• Molecular Formula: C53H62F8O10S2
• Molecular Weight: 1075.19 g/mol
• Exact Mass: 1074.37
• IUPAC Name: [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate
• SMILES: CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1cccc(C23CC4CC(CC(C4)C2C)C3)c1OCOC(C)=O)c1cccc(C23CC4CC(CC(C4)C2C)C3)c1OCOC(C)=O
• InChI: InChI=1S/C53H62F8O10S2/c1-6-18-70-52(58,59)50(54,55)51(56,57)53(60,61)73(64,65)71-72(41-12-8-7-9-13-41,44-16-10-14-42(46(44)68-29-66-33(4)62)48-25-35-19-36(26-48)22-39(21-35)31(48)2)45-17-11-15-43(47(45)69-30-67-34(5)63)49-27-37-20-38(28-49)24-40(23-37)32(49)3/h7-17,31-32,35-40H,6,18-30H2,1-5H3
• InChIKey: AGKMDPDNAULFBT-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.19
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate?

The IUPAC name of [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate (CID 141259940) is [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate.

What is the SMILES notation for [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate?

The canonical SMILES for [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate is CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1cccc(C23CC4CC(CC(C4)C2C)C3)c1OCOC(C)=O)c1cccc(C23CC4CC(CC(C4)C2C)C3)c1OCOC(C)=O.

What is the InChIKey of [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate?

The InChIKey is AGKMDPDNAULFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F8O10S2/c1-6-18-70-52(58,59)50(54,55)51(56,57)53(60,61)73(64,65)71-72(41-12-8-7-9-13-41,44-16-10-14-42(46(44)68-29-66-33(4)62)48-25-35-19-36(26-48)22-39(21-35)31(48)2)45-17-11-15-43(47(45)69-30-67-34(5)63)49-27-37-20-38(28-49)24-40(23-37)32(49)3/h7-17,31-32,35-40H,6,18-30H2,1-5H3.

What are the key properties of [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate?

[2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate has a molecular weight of 1075.19 g/mol, XLogP of 13.34, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-λ4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate is sourced from PubChem (CID 141259940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).