sodium 5-oxidanidylperoxysulfanyl-2-[tris(bromanyl)methylsulfonyl]-1,3-benzothiazole-7-carboxylic acid

Systemtic Name: sodium 5-oxidanidylperoxysulfanyl-2-[tris(bromanyl)methylsulfonyl]-1,3-benzothiazole-7-carboxylic acid Openeye Name: sodium 5-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)-1,3-benzothiazole-7-carboxylic acid CAS Name: sodium 5-(oxidodioxythio)-2-(tribromomethylsulfonyl)-1,3-benzothiazole-7-carboxylic acid IUPAC Name: sodium 5-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)-1,3-benzothiazole-7-carboxylic acid Traditional Name: sodium 5-(oxidoperoxythio)-2-(tribromomethylsulfonyl)-1,3-benzothiazole-7-carboxylic acid Formula: C9H3Br3NNaO7S3 MolecularWeight: 596.01939

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C2=C1N=C(S2)S(=O)(=O)C(Br)(Br)Br)C(=O)O)SOO[O-].[Na+]

Isomeric SMILES

C1=C(C=C(C2=C1N=C(S2)S(=O)(=O)C(Br)(Br)Br)C(=O)O)SOO[O-].[Na+]

InChI

InChI=1S/C9H4Br3NO7S3.Na/c10-9(11,12)23(17,18)8-13-5-2-3(22-20-19-16)1-4(7(14)15)6(5)21-8;/h1-2,16H,(H,14,15);/q;+1/p-1