Basic information
- Standard SMILES
COC(=O)c1cc(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
KUUGHSOSLOOGCL-UHFFFAOYSA-N- Molecular formula
- C22H12F6N2O12S2
- Average molar mass
- 674.5 g/mol
Names & identifiers
- Preferred name
- 3,5-Bis-(2-nitro-4-trifluoromethanesulfonyl-phenoxy)-benzoic acid methyl ester
- IUPAC
- methyl 3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoate
Names & synonyms
3,5-bis-(2-nitro-4-trifluoromethanesulfonyl-phenoxy)-benzoic acid methyl esterSCHEMBL6000219
Database identifiers
- PubChem CID
- 9917860
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
1 records
Compound notes
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