4-tert-butylbenzenesulfonate; [3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium

Systemtic Name: 4-tert-butylbenzenesulfonate; [3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium Openeye Name: 4-tert-butylbenzenesulfonate; [2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]ammonium CAS Name: 4-tert-butylbenzenesulfonate; [1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]ammonium IUPAC Name: 4-tert-butylbenzenesulfonate; [1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium Traditional Name: 4-tert-butylbesylate; [2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]ammonium Formula: C16H23N3O5S MolecularWeight: 369.43592

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)[O-].C1=C(NC=N1)CC(C(=O)O)[NH3+]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)[O-].C1=C(NC=N1)CC(C(=O)O)[NH3+]

InChI

InChI=1S/C10H14O3S.C6H9N3O2/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-5(6(10)11)1-4-2-8-3-9-4/h4-7H,1-3H3,(H,11,12,13);2-3,5H,1,7H2,(H,8,9)(H,10,11)