4-methylbenzenesulfonate; 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol

Systemtic Name: 4-methylbenzenesulfonate; 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol Openeye Name: 4-methylbenzenesulfonate; 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol CAS Name: 4-methylbenzenesulfonate; 2-(2-methyl-5-nitro-1-imidazolyl)ethanol IUPAC Name: 4-methylbenzenesulfonate; 2-(2-methyl-5-nitroimidazol-1-yl)ethanol Traditional Name: 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol tosylate Formula: C13H16N3O6S- MolecularWeight: 342.34764

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=NC=C(N1CCO)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=NC=C(N1CCO)[N+](=O)[O-]

InChI

InChI=1S/C7H8O3S.C6H9N3O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-7-4-6(9(11)12)8(5)2-3-10/h2-5H,1H3,(H,8,9,10);4,10H,2-3H2,1H3/p-1