dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate

C17H31F3O4S2 — CID 18547517

IUPACdibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
SMILESCCCC[S+](CCCC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H31OS.CHF3O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDVZCTEIXBJGFAC-UHFFFAOYSA-M
MW420.56 g/mol
LogP4.41
Rot. Bonds9

About dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate

dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547517) has the molecular formula C17H31F3O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547517
Molecular FormulaC17H31F3O4S2
Molecular Weight420.56 g/mol
Exact Mass420.16
IUPAC Namedibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
SMILESCCCC[S+](CCCC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H31OS.CHF3O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDVZCTEIXBJGFAC-UHFFFAOYSA-M
XLogP4.41
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.41
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

1-Cyclohexyl-2-(dimethyl-lambda4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
CID 134920682
1-Cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
CID 135084179
2-(3,3,3-Trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one
CID 10611963
Cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 18328525
(2-Cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547416
Cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547430
Cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547441
(2-Cyclopentyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
CID 18547448
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547469
Dibutyl(2-oxooctyl)sulfanium;trifluoromethanesulfonate
CID 18547491
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

Frequently Asked Questions

What is the IUPAC name of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate (CID 18547517) is dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate is CCCC[S+](CCCC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is DVZCTEIXBJGFAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31OS.CHF3O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate?
dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 420.56 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).