cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate

C16H27F3O4S2 — CID 18547803

IUPACcyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H27OS.CHF3O3S/c1-17(14-10-6-3-7-11-14)12-15(16)13-8-4-2-5-9-13;2-1(3,4)8(5,6)7/h13-14H,2-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyFLXYBLDZUNBTSK-UHFFFAOYSA-M
MW404.52 g/mol
LogP3.77
Rot. Bonds4

About cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate

cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate (PubChem CID 18547803) has the molecular formula C16H27F3O4S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
PubChem CID18547803
Molecular FormulaC16H27F3O4S2
Molecular Weight404.52 g/mol
Exact Mass404.13
IUPAC Namecyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H27OS.CHF3O3S/c1-17(14-10-6-3-7-11-14)12-15(16)13-8-4-2-5-9-13;2-1(3,4)8(5,6)7/h13-14H,2-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyFLXYBLDZUNBTSK-UHFFFAOYSA-M
XLogP3.77
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.77
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate (CID 18547803) is cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate is C[S+](CC(=O)C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The InChIKey is FLXYBLDZUNBTSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27OS.CHF3O3S/c1-17(14-10-6-3-7-11-14)12-15(16)13-8-4-2-5-9-13;2-1(3,4)8(5,6)7/h13-14H,2-12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate has a molecular weight of 404.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).