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

C14H25F3O4S2 — CID 141112810

IUPAC[hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCCCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C14H25F3O4S2/c1-3-4-5-8-11-22(2,13-10-7-6-9-12(13)18)21-23(19,20)14(15,16)17/h13H,3-11H2,1-2H3
InChIKeyDUUZHIAHVNVEBN-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.29
Rot. Bonds8

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

[hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 141112810) has the molecular formula C14H25F3O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID141112810
Molecular FormulaC14H25F3O4S2
Molecular Weight378.48 g/mol
Exact Mass378.11
IUPAC Name[hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCCCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C14H25F3O4S2/c1-3-4-5-8-11-22(2,13-10-7-6-9-12(13)18)21-23(19,20)14(15,16)17/h13H,3-11H2,1-2H3
InChIKeyDUUZHIAHVNVEBN-UHFFFAOYSA-N
XLogP4.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 141112810) is [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCCCCCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1=O.
What is the InChIKey of [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DUUZHIAHVNVEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O4S2/c1-3-4-5-8-11-22(2,13-10-7-6-9-12(13)18)21-23(19,20)14(15,16)17/h13H,3-11H2,1-2H3.
What are the key properties of [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 378.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 141112810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).