Basic information
- Standard SMILES
COc1ccc(-c2ccnc(OS(=O)(=O)C(F)(F)F)c2[N+](=O)[O-])c(Cl)c1- InChIKey
PRWVXEOPDWRTNZ-UHFFFAOYSA-N- Molecular formula
- C13H8ClF3N2O6S
- Average molar mass
- 412.73 g/mol
- Monoisotopic mass
- 411.9743693
Names & identifiers
- Preferred name
- Trifluoro-methanesulfonic acid 4-(2-chloro-4-methoxy-phenyl)-3-nitro-pyridin-2-yl ester
- IUPAC
- [4-(2-chloro-4-methoxyphenyl)-3-nitro-2-pyridinyl] trifluoromethanesulfonate
Names & synonyms
Trifluoro-methanesulfonic acid 4-(2-chloro-4-methoxy-phenyl)-3-nitro-pyridin-2-yl esterSCHEMBL6083004
Database identifiers
- PubChem CID
- 86591985
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 608
Related reactions
12 records
Compound notes
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