cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium

C14H22F3O4S2+ — CID 87526164

IUPACcyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium
SMILESO=C1CCCCC1[S+](CC1CCCCC1)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C14H22F3O4S2/c15-14(16,17)21-23(19,20)22(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18/h11,13H,1-10H2/q+1
InChIKeySBYZIECIOJWHBG-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.48
Rot. Bonds5

About cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium

cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium (PubChem CID 87526164) has the molecular formula C14H22F3O4S2+ and a molecular weight of 375.45 g/mol. Its IUPAC name is cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium.

Molecular Properties

Compound Namecyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium
PubChem CID87526164
Molecular FormulaC14H22F3O4S2+
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Namecyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium
SMILESO=C1CCCCC1[S+](CC1CCCCC1)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C14H22F3O4S2/c15-14(16,17)21-23(19,20)22(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18/h11,13H,1-10H2/q+1
InChIKeySBYZIECIOJWHBG-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium
CID 18681431
2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 158802577
cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)
CID 162040525
ethyl (2-oxocyclohexyl) sulfate
CID 13331543
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
CID 87123988
2-[methyl(2,2,2-trifluoroethyl)amino]cycloheptan-1-one
CID 60892125
(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride
CID 159306995
(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
CID 87903050
trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
CID 151994272
2-[cyclopropyl(ethyl)amino]cycloheptan-1-one
CID 60862924

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium?
The IUPAC name of cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium (CID 87526164) is cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium.
What is the SMILES notation for cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium?
The canonical SMILES for cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium is O=C1CCCCC1[S+](CC1CCCCC1)S(=O)(=O)OC(F)(F)F.
What is the InChIKey of cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium?
The InChIKey is SBYZIECIOJWHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3O4S2/c15-14(16,17)21-23(19,20)22(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18/h11,13H,1-10H2/q+1.
What are the key properties of cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium?
cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium has a molecular weight of 375.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium is sourced from PubChem (CID 87526164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).