3-ethyl-2-methyl-1,3-benzothiazol-3-ium-6-sulfonic acid; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium-6-sulfonic acid; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium-6-sulfonic acid; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium-6-sulfonic acid; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium-6-sulfonic acid; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium-6-sulfonic acid tosylate Formula: C17H19NO6S3 MolecularWeight: 429.53086

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=CC(=C2)S(=O)(=O)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=CC(=C2)S(=O)(=O)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C10H11NO3S2.C7H8O3S/c1-3-11-7(2)15-10-6-8(16(12,13)14)4-5-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)