Basic information
- Standard SMILES
COC(=O)Cc1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1- InChIKey
YYCONNQHASZKBK-UHFFFAOYSA-N- Molecular formula
- C23H14F6N2O12S2
- Average molar mass
- 688.5 g/mol
Names & identifiers
- Preferred name
- [3,5-Bis-(2-nitro-4-trifluoromethanesulfonyl-phenoxy)-phenyl]-acetic acid methyl ester
- IUPAC
- methyl 2-[3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]acetate
Names & synonyms
[3,5-bis-(2-nitro-4-trifluoromethanesulfonyl-phenoxy)-phenyl]-acetic acid methyl esterSCHEMBL6001799
Database identifiers
- PubChem CID
- 9831429
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,210
Related reactions
1 records
Compound notes
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