2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-oxoethyl 2,3,4,5,6-pentafluorophenyl ether
Basic information
- CAS
1007511-12-7- Standard SMILES
Cc1nn(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c1Sc1ccc(Cl)cc1- InChIKey
JOPYUISXRKATKM-UHFFFAOYSA-N- Molecular formula
- C19H12ClF5N2O2S
- Average molar mass
- 462.8 g/mol
- Monoisotopic mass
- 462.0228173
Names & identifiers
- Preferred name
- 2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-oxoethyl 2,3,4,5,6-pentafluorophenyl ether
- IUPAC
- 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,3,4,5,6-pentafluorophenoxy)ethanone
- English name
- 2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-oxoethyl 2,3,4,5,6-pentafluorophenyl ether
- Molecular formula
- C19H12ClF5N2O2S
- Molecular weight
- 462.82
Names & synonyms
AKOS0036073782-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-oxoethyl 2,3,4,5,6-pentafluorophenyl etherEthanone, 1-[4-[(4-chlorophenyl)thio]-3,5-dimethyl-1H-pyrazol-1-yl]-2-(2,3,4,5,6-pentafluorophenoxy)-
Database identifiers
- CAS
1007511-12-7- PubChem CID
- 4337746
- EC Number
- 122-731-5
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 587
Physicochemical properties
- Boiling point
- 510.367 · 510.367±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.5 · 1.500±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.045 · -1.045±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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