Methyl 5-{[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl}-2-nitrobenzoate
Basic information
- CAS
61405-48-9- Standard SMILES
COC(=O)c1cc(Sc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]- InChIKey
DDHHWTSFMQJGTH-UHFFFAOYSA-N- Molecular formula
- C15H9ClF3NO4S
- Average molar mass
- 391.7 g/mol
- Monoisotopic mass
- 390.9892911
Names & identifiers
- Preferred name
- Methyl 5-{[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl}-2-nitrobenzoate
- IUPAC
- methyl 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-nitrobenzoate
Names & synonyms
61405-48-9methyl 5-{[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl}-2-nitrobenzoateRH 1460DTXSID30877924RH-1460 DIPH THIOETHER
Database identifiers
- CAS
61405-48-9- PubChem CID
- 94598
- DTXSID
DTXSID30877924- Nikkaji
- J490.832E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 502
Experimental & physicochemical properties
LogP4.76
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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