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

C15H25F3O4S2 — CID 18547430

IUPACcyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C1CCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25OS.CHF3O3S/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12;2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYEBXVLQQFCEJGD-UHFFFAOYSA-M
MW390.49 g/mol
LogP3.38
Rot. Bonds4

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

cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate (PubChem CID 18547430) has the molecular formula C15H25F3O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
PubChem CID18547430
Molecular FormulaC15H25F3O4S2
Molecular Weight390.49 g/mol
Exact Mass390.11
IUPAC Namecyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C1CCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25OS.CHF3O3S/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12;2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYEBXVLQQFCEJGD-UHFFFAOYSA-M
XLogP3.38
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.38
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-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate (CID 18547430) is cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate is C[S+](CC(=O)C1CCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The InChIKey is YEBXVLQQFCEJGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25OS.CHF3O3S/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12;2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate has a molecular weight of 390.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).