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

C13H23F3O4S2 — CID 18547820

IUPAC(2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
SMILESCC[S+](CC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-3-14(4-2)10-12(13)11-8-6-5-7-9-11;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHKLRBEQIFDTWQQ-UHFFFAOYSA-M
MW364.45 g/mol
LogP2.85
Rot. Bonds5

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

(2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate (PubChem CID 18547820) has the molecular formula C13H23F3O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
PubChem CID18547820
Molecular FormulaC13H23F3O4S2
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Name(2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
SMILESCC[S+](CC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-3-14(4-2)10-12(13)11-8-6-5-7-9-11;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHKLRBEQIFDTWQQ-UHFFFAOYSA-M
XLogP2.85
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.85
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 (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate (CID 18547820) is (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate is CC[S+](CC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
The InChIKey is HKLRBEQIFDTWQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS.CHF3O3S/c1-3-14(4-2)10-12(13)11-8-6-5-7-9-11;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
(2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate has a molecular weight of 364.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).