Basic information
- CAS
339099-83-1- Standard SMILES
CS(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1- InChIKey
ISCGHXAFXWZWEF-UHFFFAOYSA-N- Molecular formula
- C16H11F3N2O2S
- Average molar mass
- 352.3 g/mol
Names & identifiers
- Preferred name
- Methyl 2-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}phenyl sulfoxide
- IUPAC
- 5-(2-methylsulfinylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
- English name
- 5-[2-(Methylsulfinyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
- Molecular formula
- C16H11F3N2O2S
- Molecular weight
- 352.33
Names & synonyms
339099-83-1methyl 2-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}phenyl sulfoxide5-(2-methylsulfinylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole5-(2-methanesulfinylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazoleBionet1_002347HMS575B09AKOS0051032708L-510S5-[2-(Methylsulfinyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole1,2,4-Oxadiazole, 5-[2-(methylsulfinyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-METHYL 2-(3-[4-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL)PHENYL SULFOXIDE
Database identifiers
- CAS
339099-83-1
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Boiling point
- 505 · 505.0±60.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -3.71 · -3.71±0.44(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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