4-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)benzenesulfonic acid; 4-methylbenzenesulfonate

Systemtic Name: 4-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)benzenesulfonic acid; 4-methylbenzenesulfonate Openeye Name: 4-(3-ethyl-2-methyl-thiazol-3-ium-4-yl)benzenesulfonic acid; 4-methylbenzenesulfonate CAS Name: 4-(3-ethyl-2-methyl-4-thiazol-3-iumyl)benzenesulfonic acid; 4-methylbenzenesulfonate IUPAC Name: 4-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)benzenesulfonic acid; 4-methylbenzenesulfonate Traditional Name: 4-(3-ethyl-2-methyl-thiazol-3-ium-4-yl)besylic acid tosylate Formula: C19H21NO6S3 MolecularWeight: 455.56814

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC=C1C2=CC=C(C=C2)S(=O)(=O)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC=C1C2=CC=C(C=C2)S(=O)(=O)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C12H13NO3S2.C7H8O3S/c1-3-13-9(2)17-8-12(13)10-4-6-11(7-5-10)18(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)