[cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate

C14H23F3O4S2 — CID 15332488

IUPAC[cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCS(OS(=O)(=O)C(F)(F)F)(C1CCCCC1)C1CCCCC1=O
InChIInChI=1S/C14H23F3O4S2/c1-22(11-7-3-2-4-8-11,13-10-6-5-9-12(13)18)21-23(19,20)14(15,16)17/h11,13H,2-10H2,1H3
InChIKeyRSIDRAGZGWOGRH-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.05
Rot. Bonds4

About [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate

[cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 15332488) has the molecular formula C14H23F3O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID15332488
Molecular FormulaC14H23F3O4S2
Molecular Weight376.46 g/mol
Exact Mass376.10
IUPAC Name[cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCS(OS(=O)(=O)C(F)(F)F)(C1CCCCC1)C1CCCCC1=O
InChIInChI=1S/C14H23F3O4S2/c1-22(11-7-3-2-4-8-11,13-10-6-5-9-12(13)18)21-23(19,20)14(15,16)17/h11,13H,2-10H2,1H3
InChIKeyRSIDRAGZGWOGRH-UHFFFAOYSA-N
XLogP4.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.05
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

[1-(2-Oxocyclohexyl)thiolan-1-yl] trifluoromethanesulfonate
CID 12081223
Cyclohexyl-methyl-(2-oxobutyl)sulfanium;trifluoromethanesulfonate
CID 17822158
Cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 18175938
Dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
CID 18547457
Diethyl(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547472
Cyclohexyl-methyl-(2-oxohexyl)sulfanium;trifluoromethanesulfonate
CID 18547526
2-Oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
CID 18547586
1-(1,4-Dithian-1-ium-1-yl)octan-2-one;trifluoromethanesulfonate
CID 18547630
Cyclohexyl-methyl-(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547685
Cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate
CID 18547706
2-Oxohexyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
CID 18547713
Dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate
CID 18547727

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate (CID 15332488) is [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate is CS(OS(=O)(=O)C(F)(F)F)(C1CCCCC1)C1CCCCC1=O.
What is the InChIKey of [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is RSIDRAGZGWOGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4S2/c1-22(11-7-3-2-4-8-11,13-10-6-5-9-12(13)18)21-23(19,20)14(15,16)17/h11,13H,2-10H2,1H3.
What are the key properties of [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
[cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 376.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-methyl-(2-oxocyclohexyl)-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15332488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).