Basic information
- CAS
53619-57-1- Standard SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c2c1no[n+]2[O-]- InChIKey
XNFULKPQDRIBLO-UHFFFAOYSA-N- Molecular formula
- C13H9N3O6S
- Average molar mass
- 335.29 g/mol
- Monoisotopic mass
- 335.02120619
Names & identifiers
- Preferred name
- 4-Nitro-1-oxo-7-(phenylmethanesulfonyl)-2,1lambda~5~,3-benzoxadiazole
- IUPAC
- 4-benzylsulfonyl-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
Names & synonyms
53619-57-1NSC228117DTXSID103105464-Nitro-1-oxo-7-(phenylmethanesulfonyl)-2,1lambda~5~,3-benzoxadiazoleNSC-228117
Database identifiers
- CAS
53619-57-1- PubChem CID
- 313588
- DTXSID
DTXSID10310546
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 539
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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