4-methylbenzenesulfonate; [(2S)-3-oxidanyl-1-oxidanylidene-1-phenylmethoxy-propan-2-yl]azanium

Systemtic Name: 4-methylbenzenesulfonate; [(2S)-3-oxidanyl-1-oxidanylidene-1-phenylmethoxy-propan-2-yl]azanium Openeye Name: [(1S)-2-benzyloxy-1-(hydroxymethyl)-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1S)-2-benzoxy-2-keto-1-methylol-ethyl]ammonium tosylate Formula: C17H21NO6S MolecularWeight: 367.41674

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)COC(=O)C(CO)[NH3+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)COC(=O)[C@H](CO)[NH3+]

InChI

InChI=1S/C10H13NO3.C7H8O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9,12H,6-7,11H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1