3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonic acid

Systemtic Name: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonic acid Openeye Name: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonic acid CAS Name: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonic acid IUPAC Name: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonic acid Traditional Name: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propionic acid; tosylic acid Formula: C19H22NO6S2+ MolecularWeight: 424.51108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCC(=O)O

InChI

InChI=1S/C12H13NO3S.C7H8O3S/c1-8-13(6-5-12(14)15)10-7-9(16-2)3-4-11(10)17-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7H,5-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/p+1