1,3-benzothiazol-3-ium; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 1,3-benzothiazol-3-ium; 2,4,6-trimethylbenzenesulfonate Openeye Name: 1,3-benzothiazol-3-ium; 2,4,6-trimethylbenzenesulfonate CAS Name: 1,3-benzothiazol-3-ium; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 1,3-benzothiazol-3-ium; 2,4,6-trimethylbenzenesulfonate Traditional Name: 1,3-benzothiazol-3-ium; 2,4,6-trimethylbesylate Formula: C16H17NO3S2 MolecularWeight: 335.44108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC=C2C(=C1)[NH+]=CS2

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC=C2C(=C1)[NH+]=CS2

InChI

InChI=1S/C9H12O3S.C7H5NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-4-7-6(3-1)8-5-9-7/h4-5H,1-3H3,(H,10,11,12);1-5H