[methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate

C11H19F3O4S2 — CID 57267445

IUPAC[methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C11H19F3O4S2/c1-3-8-19(2,10-7-5-4-6-9(10)15)18-20(16,17)11(12,13)14/h10H,3-8H2,1-2H3
InChIKeyTYMHUNOEOCZNFY-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.12
Rot. Bonds5

About [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate

[methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57267445) has the molecular formula C11H19F3O4S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57267445
Molecular FormulaC11H19F3O4S2
Molecular Weight336.40 g/mol
Exact Mass336.07
IUPAC Name[methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C11H19F3O4S2/c1-3-8-19(2,10-7-5-4-6-9(10)15)18-20(16,17)11(12,13)14/h10H,3-8H2,1-2H3
InChIKeyTYMHUNOEOCZNFY-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethylsulfonyl)cyclohexan-1-one
CID 12541755
Cyclo-hexyl 2-oxocyclohexyl methylsulfonium trifluo-romethanesulfonate
CID 15332488
[1-(2-Oxobutyl)thian-1-yl] trifluoromethanesulfonate
CID 12081216
[1-(2-Oxocyclohexyl)thiolan-1-yl] trifluoromethanesulfonate
CID 12081223
Cyclohexyl-methyl-(2-oxobutyl)sulfanium;trifluoromethanesulfonate
CID 17822158
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;2-oxoheptyl-di(propan-2-yl)sulfanium
CID 17822167
Cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 18175938
Cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate
CID 18547412
Cyclohexyl-methyl-(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547414
Cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547430
Cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547432
Dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
CID 18547457

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 57267445) is [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate is CCCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1=O.
What is the InChIKey of [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is TYMHUNOEOCZNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O4S2/c1-3-8-19(2,10-7-5-4-6-9(10)15)18-20(16,17)11(12,13)14/h10H,3-8H2,1-2H3.
What are the key properties of [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate?
[methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 336.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-oxocyclohexyl)-propyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57267445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).