[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate

C20H26F9NO9S3 — CID 88542744

IUPAC[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H26F9NO9S3/c1-4-14(2,3)13(31)38-15-6-11-5-12(7-15)9-16(8-11,10-15)39-42(36,37)19(25,26)17(21,22)18(23,24)40(32,33)30-41(34,35)20(27,28)29/h11-12,30H,4-10H2,1-3H3
InChIKeyUOAKITNPOAJDEX-UHFFFAOYSA-N
MW691.61 g/mol
LogP3.99
Rot. Bonds11

About [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate

[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 88542744) has the molecular formula C20H26F9NO9S3 and a molecular weight of 691.61 g/mol. Its IUPAC name is [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID88542744
Molecular FormulaC20H26F9NO9S3
Molecular Weight691.61 g/mol
Exact Mass691.06
IUPAC Name[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H26F9NO9S3/c1-4-14(2,3)13(31)38-15-6-11-5-12(7-15)9-16(8-11,10-15)39-42(36,37)19(25,26)17(21,22)18(23,24)40(32,33)30-41(34,35)20(27,28)29/h11-12,30H,4-10H2,1-3H3
InChIKeyUOAKITNPOAJDEX-UHFFFAOYSA-N
XLogP3.99
TPSA149.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
CID 159284713
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate
CID 154963948
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate
CID 160689333
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306

Frequently Asked Questions

What is the IUPAC name of [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate (CID 88542744) is [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is UOAKITNPOAJDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F9NO9S3/c1-4-14(2,3)13(31)38-15-6-11-5-12(7-15)9-16(8-11,10-15)39-42(36,37)19(25,26)17(21,22)18(23,24)40(32,33)30-41(34,35)20(27,28)29/h11-12,30H,4-10H2,1-3H3.
What are the key properties of [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate?
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 691.61 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 88542744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).