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

C12H21F3O4S2 — CID 18547448

IUPAC(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
SMILESCC[S+](CC)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21OS.CHF3O3S/c1-3-13(4-2)9-11(12)10-7-5-6-8-10;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyZSGUKKBOSPBXKW-UHFFFAOYSA-M
MW350.42 g/mol
LogP2.46
Rot. Bonds5

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

(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate (PubChem CID 18547448) has the molecular formula C12H21F3O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
PubChem CID18547448
Molecular FormulaC12H21F3O4S2
Molecular Weight350.42 g/mol
Exact Mass350.08
IUPAC Name(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
SMILESCC[S+](CC)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21OS.CHF3O3S/c1-3-13(4-2)9-11(12)10-7-5-6-8-10;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyZSGUKKBOSPBXKW-UHFFFAOYSA-M
XLogP2.46
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.46
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
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
Tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547578
(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 (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate (CID 18547448) is (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate is CC[S+](CC)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
The InChIKey is ZSGUKKBOSPBXKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21OS.CHF3O3S/c1-3-13(4-2)9-11(12)10-7-5-6-8-10;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate?
(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate has a molecular weight of 350.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).