4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxy-pyrrolidine-1-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxy-pyrrolidine-1-carboxylate Openeye Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxy-pyrrolidine-1-carboxylate CAS Name: (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxy-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate Traditional Name: (2S,4R)-2-methylol-4-methylsulfonyloxy-pyrrolidine-1-carboxylic acid (4-nitrobenzyl) ester; tosylic acid Formula: C21H26N2O11S2 MolecularWeight: 546.56794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)OC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)O[C@@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO

InChI

InChI=1S/C14H18N2O8S.C7H8O3S/c1-25(21,22)24-13-6-12(8-17)15(7-13)14(18)23-9-10-2-4-11(5-3-10)16(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,12-13,17H,6-9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,13+;/m0./s1