3-(1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate

Systemtic Name: 3-(1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate Openeye Name: 3-(1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate CAS Name: 3-(1H-imidazol-3-ium-3-yl)-1-propanesulfonic acid; 4-methylbenzenesulfonate IUPAC Name: 3-(1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate Traditional Name: 3-(1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid tosylate Formula: C13H18N2O6S2 MolecularWeight: 362.42182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=C[N+](=CN1)CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=C[N+](=CN1)CCCS(=O)(=O)O

InChI

InChI=1S/C7H8O3S.C6H10N2O3S/c1-6-2-4-7(5-3-6)11(8,9)10;9-12(10,11)5-1-3-8-4-2-7-6-8/h2-5H,1H3,(H,8,9,10);2,4,6H,1,3,5H2,(H,9,10,11)