[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C11H15F3O3S2 — CID 87831914

IUPAC[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H15F3O3S2/c1-3-18(4-2,10-8-6-5-7-9-10)17-19(15,16)11(12,13)14/h5-9H,3-4H2,1-2H3
InChIKeyDZUNDMRDHYYGOK-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.67
Rot. Bonds5

About [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87831914) has the molecular formula C11H15F3O3S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87831914
Molecular FormulaC11H15F3O3S2
Molecular Weight316.37 g/mol
Exact Mass316.04
IUPAC Name[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H15F3O3S2/c1-3-18(4-2,10-8-6-5-7-9-10)17-19(15,16)11(12,13)14/h5-9H,3-4H2,1-2H3
InChIKeyDZUNDMRDHYYGOK-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14943478
[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 176551410
[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14202578
ethane;trifluoromethylsulfonylbenzene
CID 144556552
(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
CID 171490683
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 134897273
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 134976892
triethylazanium;trifluoromethyl benzenesulfonate
CID 157198377

Frequently Asked Questions

What is the IUPAC name of [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 87831914) is [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCS(CC)(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DZUNDMRDHYYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3S2/c1-3-18(4-2,10-8-6-5-7-9-10)17-19(15,16)11(12,13)14/h5-9H,3-4H2,1-2H3.
What are the key properties of [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 316.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87831914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).