Basic information
- CAS
89542-90-5- Standard SMILES
NS(=O)(=O)c1ccc(C[n+]2csc3cc(Cl)ccc32)cc1.[Br-]- InChIKey
MCCLSELPJYIQJU-UHFFFAOYSA-M- Molecular formula
- C14H12BrClN2O2S2
- Average molar mass
- 419.7 g/mol
- Monoisotopic mass
- 417.92121
Names & identifiers
- Preferred name
- 6-Chloro-3-[(4-sulfamoylphenyl)methyl]-1,3-benzothiazol-3-ium bromide
- IUPAC
- 4-[(6-chloro-1,3-benzothiazol-3-ium-3-yl)methyl]benzenesulfonamide bromide
Names & synonyms
89542-90-5DTXSID005227576-Chloro-3-[(4-sulfamoylphenyl)methyl]-1,3-benzothiazol-3-ium bromide
Database identifiers
- CAS
89542-90-5- PubChem CID
- 13154591
- DTXSID
DTXSID00522757
Properties
Computed structural properties
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 460
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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