2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate

C15H25F3O4S2 — CID 158802577

IUPAC2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
SMILESO=C1CCCCC1[SH+]CCC1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24OS.CHF3O3S/c15-13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12;2-1(3,4)8(5,6)7/h12,14H,1-11H2;(H,5,6,7)
InChIKeyITRFBEHZENQCJJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.33
Rot. Bonds4

About 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate

2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate (PubChem CID 158802577) has the molecular formula C15H25F3O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
PubChem CID158802577
Molecular FormulaC15H25F3O4S2
Molecular Weight390.49 g/mol
Exact Mass390.11
IUPAC Name2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
SMILESO=C1CCCCC1[SH+]CCC1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24OS.CHF3O3S/c15-13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12;2-1(3,4)8(5,6)7/h12,14H,1-11H2;(H,5,6,7)
InChIKeyITRFBEHZENQCJJ-UHFFFAOYSA-N
XLogP3.33
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.33
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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride
CID 159306995
cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 162622143
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821
2-oxocyclohexane-1-sulfonate
CID 74932974
3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
CID 58100531
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium
CID 87526164
(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
CID 87903050
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
CID 22460146
CID 22460146
2-oxocycloheptane-1-sulfonamide
CID 13398983
2-methylsulfonylcycloheptan-1-one
CID 13128906

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate (CID 158802577) is 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate is O=C1CCCCC1[SH+]CCC1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is ITRFBEHZENQCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS.CHF3O3S/c15-13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12;2-1(3,4)8(5,6)7/h12,14H,1-11H2;(H,5,6,7).
What are the key properties of 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 390.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158802577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).