4-methylbenzenesulfonate; 3-methylbenzotriazol-3-ium-1-amine

Systemtic Name: 4-methylbenzenesulfonate; 3-methylbenzotriazol-3-ium-1-amine Openeye Name: 4-methylbenzenesulfonate; 3-methylbenzotriazol-3-ium-1-amine CAS Name: 4-methylbenzenesulfonate; 3-methyl-1-benzotriazol-3-iumamine IUPAC Name: 4-methylbenzenesulfonate; 3-methylbenzotriazol-3-ium-1-amine Traditional Name: (3-methylbenzotriazol-3-ium-1-yl)amine tosylate Formula: C14H16N4O3S MolecularWeight: 320.36684

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=NN(C2=CC=CC=C21)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=NN(C2=CC=CC=C21)N

InChI

InChI=1S/C7H9N4.C7H8O3S/c1-10-6-4-2-3-5-7(6)11(8)9-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9);2-5H,1H3,(H,8,9,10)/q+1;/p-1