4-Methoxyphenyl 2,2,2-trifluoro-1,1-bis(phenylthio)ethylcarbamate
Basic information
- CAS
329707-81-5- Standard SMILES
COc1ccc(OC(=O)NC(Sc2ccccc2)(Sc2ccccc2)C(F)(F)F)cc1- InChIKey
QWLFLWLYKKUTQG-UHFFFAOYSA-N- Molecular formula
- C22H18F3NO3S2
- Average molar mass
- 465.5 g/mol
- Monoisotopic mass
- 465.06802027
Names & identifiers
- Preferred name
- 4-Methoxyphenyl 2,2,2-trifluoro-1,1-bis(phenylthio)ethylcarbamate
- IUPAC
- (4-methoxyphenyl) N-[2,2,2-trifluoro-1,1-bis(phenylsulfanyl)ethyl]carbamate
- English name
- 4-Methoxyphenyl 2,2,2-trifluoro-1,1-bis(phenylthio)ethylcarbamate
- Molecular formula
- C22H18F3NO3S2
- Molecular weight
- 465.51
Names & synonyms
AKOS024285023ST080307(4-methoxyphenoxy)-N-(2,2,2-trifluoro-1,1-diphenylthioethyl)carboxamide4-METHOXYPHENYL 2,2,2-TRIFLUORO-1,1-BIS(PHENYLTHIO)ETHYLCARBAMATECarbamic acid, [2,2,2-trifluoro-1,1-bis(phenylthio)ethyl]-, 4-methoxyphenyl ester
Database identifiers
- CAS
329707-81-5- PubChem CID
- 4020134
- EC Number
- 138-210-0
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 539
Physicochemical properties
- Boiling point
- 513.048 · 513.048±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.39 · 1.390±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.772 · 6.772±0.46(predicted)
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Compound notes
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