tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate

C13H23F3O4S2 — CID 18547578

IUPACtert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C1CCCC1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-12(2,3)14(4)9-11(13)10-7-5-6-8-10;2-1(3,4)8(5,6)7/h10H,5-9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeySICHNHJLFOESIW-UHFFFAOYSA-M
MW364.45 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate

tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate (PubChem CID 18547578) has the molecular formula C13H23F3O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
PubChem CID18547578
Molecular FormulaC13H23F3O4S2
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Nametert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C1CCCC1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-12(2,3)14(4)9-11(13)10-7-5-6-8-10;2-1(3,4)8(5,6)7/h10H,5-9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeySICHNHJLFOESIW-UHFFFAOYSA-M
XLogP2.84
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.84
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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Related Compounds

(2-Cyclopentyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 17822148
Cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 18328525
Cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547430
(2-Cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
CID 18547448
Dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
CID 18547517
Dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547531
(2-Cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate
CID 18547551
(2-Cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
CID 18547554
(2-Cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547590
(2-Cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547683
Tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
CID 18547728
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547749

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate (CID 18547578) is tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate is C[S+](CC(=O)C1CCCC1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
The InChIKey is SICHNHJLFOESIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS.CHF3O3S/c1-12(2,3)14(4)9-11(13)10-7-5-6-8-10;2-1(3,4)8(5,6)7/h10H,5-9H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate?
tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate has a molecular weight of 364.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).