2-diazonio-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfonate

Systemtic Name: 2-diazonio-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfonate Openeye Name: 2-diazonio-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfonate CAS Name: 2-diazonio-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfonate IUPAC Name: 2-diazonio-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfonate Traditional Name: 2-diazonio-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)besylate Formula: C14H9N3O6S3 MolecularWeight: 411.43276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)[N+]#N)S(=O)(=O)[O-])S(=O)(=O)O

Isomeric SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)[N+]#N)S(=O)(=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C14H9N3O6S3/c1-7-2-4-10-12(13(7)26(21,22)23)24-14(16-10)8-3-5-9(17-15)11(6-8)25(18,19)20/h2-6H,1H3,(H-,18,19,20,21,22,23)