[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate

C13H18F3NO4S — CID 123322608

IUPAC[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
SMILESCC(=O)OC12CC3CC(CC(NS(=O)(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C13H18F3NO4S/c1-8(18)21-12-5-9-2-10(6-12)4-11(3-9,7-12)17-22(19,20)13(14,15)16/h9-10,17H,2-7H2,1H3
InChIKeyZBRVHGVSAQJPAP-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.08
Rot. Bonds3

About [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate

[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate (PubChem CID 123322608) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
PubChem CID123322608
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
SMILESCC(=O)OC12CC3CC(CC(NS(=O)(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C13H18F3NO4S/c1-8(18)21-12-5-9-2-10(6-12)4-11(3-9,7-12)17-22(19,20)13(14,15)16/h9-10,17H,2-7H2,1H3
InChIKeyZBRVHGVSAQJPAP-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate
CID 154963948
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
sodium;1-adamantyl acetate;hydride
CID 174617949
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate?
The IUPAC name of [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate (CID 123322608) is [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate.
What is the SMILES notation for [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate?
The canonical SMILES for [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate is CC(=O)OC12CC3CC(CC(NS(=O)(=O)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate?
The InChIKey is ZBRVHGVSAQJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c1-8(18)21-12-5-9-2-10(6-12)4-11(3-9,7-12)17-22(19,20)13(14,15)16/h9-10,17H,2-7H2,1H3.
What are the key properties of [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate?
[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate has a molecular weight of 341.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate is sourced from PubChem (CID 123322608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).