7-[(4-Methylphenyl)sulfanyl]-4-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole
Basic information
- CAS
53619-47-9- Standard SMILES
Cc1ccc(Sc2ccc([N+](=O)[O-])c3no[n+]([O-])c23)cc1- InChIKey
VFFPXCZPMDJRBN-UHFFFAOYSA-N- Molecular formula
- C13H9N3O4S
- Average molar mass
- 303.3 g/mol
- Monoisotopic mass
- 303.03137695
Names & identifiers
- Preferred name
- 7-[(4-Methylphenyl)sulfanyl]-4-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole
- IUPAC
- 4-(4-methylphenyl)sulfanyl-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
Names & synonyms
53619-47-9NSC228118DTXSID703105477-[(4-Methylphenyl)sulfanyl]-4-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazoleNSC-228118
Database identifiers
- CAS
53619-47-9- PubChem CID
- 313589
- DTXSID
DTXSID70310547
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 386
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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