4-methylbenzenesulfonate; 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

Systemtic Name: 4-methylbenzenesulfonate; 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid Openeye Name: 4-methylbenzenesulfonate; 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid CAS Name: 4-methylbenzenesulfonate; 4-(3-methyl-1-imidazol-3-iumyl)-1-butanesulfonic acid IUPAC Name: 4-methylbenzenesulfonate; 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid Traditional Name: 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid tosylate Formula: C15H22N2O6S2 MolecularWeight: 390.47498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCS(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCS(=O)(=O)O

InChI

InChI=1S/C8H14N2O3S.C7H8O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8H,2-4,7H2,1H3;2-5H,1H3,(H,8,9,10)