[2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium

C18H16F3O3S+ — CID 164668415

IUPAC[2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium
SMILESO=C(CC(=O)OCC(F)(F)F)C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F3O3S/c19-18(20,21)13-24-17(23)11-14(22)12-25(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-13H2/q+1
InChIKeyKPNVUWIXMJUJFH-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.79
Rot. Bonds7

About [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium

[2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium (PubChem CID 164668415) has the molecular formula C18H16F3O3S+ and a molecular weight of 369.38 g/mol. Its IUPAC name is [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium
PubChem CID164668415
Molecular FormulaC18H16F3O3S+
Molecular Weight369.38 g/mol
Exact Mass369.08
IUPAC Name[2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium
SMILESO=C(CC(=O)OCC(F)(F)F)C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F3O3S/c19-18(20,21)13-24-17(23)11-14(22)12-25(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-13H2/q+1
InChIKeyKPNVUWIXMJUJFH-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
Ethyl 4,4,4-trifluoro-3-(phenylsulfanyl)butanoate
CID 14062054
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 134832635
Ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
CID 135057674
ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-lambda4-sulfanylidene]-3-oxobutanoate
CID 135058875
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxobutanoate
CID 71466861
Methyl 3-oxo-4-(phenylsulfanyl)butanoate
CID 10911194
Phenylthioacetic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91712056
Ethyl 2-[(4-fluorophenyl)sulfanyl]-3-oxobutanoate
CID 60012249

Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium?
The IUPAC name of [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium (CID 164668415) is [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium.
What is the SMILES notation for [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium?
The canonical SMILES for [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium is O=C(CC(=O)OCC(F)(F)F)C[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium?
The InChIKey is KPNVUWIXMJUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3O3S/c19-18(20,21)13-24-17(23)11-14(22)12-25(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-13H2/q+1.
What are the key properties of [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium?
[2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium has a molecular weight of 369.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium is sourced from PubChem (CID 164668415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).