Basic information
- CAS
53619-63-9- Standard SMILES
O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c2nonc12- InChIKey
UVGSMWHOVUXXKB-UHFFFAOYSA-N- Molecular formula
- C12H6ClN3O3S
- Average molar mass
- 307.71 g/mol
- Monoisotopic mass
- 306.9818399
Names & identifiers
- Preferred name
- 4-[(4-Chlorophenyl)sulfanyl]-7-nitro-2,1,3-benzoxadiazole
- IUPAC
- 4-(4-chlorophenyl)sulfanyl-7-nitro-2,1,3-benzoxadiazole
Names & synonyms
53619-63-9NSC228153SCHEMBL6831327CHEMBL2430538DTXSID103105664-[(4-Chlorophenyl)sulfanyl]-7-nitro-2,1,3-benzoxadiazoleNSC-228153DS-0034492,1,3-BENZOXADIAZOLE,4-[(4-CHLOROPHENYL)THIO]-7-NITRO-
Database identifiers
- CAS
53619-63-9- PubChem CID
- 313617
- DTXSID
DTXSID10310566- ChEMBL
CHEMBL2430538
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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