2-methyl-1,3-benzothiazol-3-ium; methyl 4-methylbenzenesulfonate

Systemtic Name: 2-methyl-1,3-benzothiazol-3-ium; methyl 4-methylbenzenesulfonate Openeye Name: 2-methyl-1,3-benzothiazol-3-ium; methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid methyl ester; 2-methyl-1,3-benzothiazol-3-ium IUPAC Name: 2-methyl-1,3-benzothiazol-3-ium; methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid methyl ester; 2-methyl-1,3-benzothiazol-3-ium Formula: C16H18NO3S2+ MolecularWeight: 336.44902

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC.CC1=[NH+]C2=CC=CC=C2S1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC.CC1=[NH+]C2=CC=CC=C2S1

InChI

InChI=1S/C8H7NS.C8H10O3S/c1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(6-4-7)12(9,10)11-2/h2-5H,1H3;3-6H,1-2H3/p+1