[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxy-2-nitro-propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxy-2-nitro-propyl] 4-methylbenzenesulfonate Openeye Name: [2-(hydroxymethyl)-2-nitro-3-(p-tolylsulfonyloxy)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxy-2-nitropropyl] ester IUPAC Name: [2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxy-2-nitropropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (2-methylol-2-nitro-3-tosyloxy-propyl) ester Formula: C18H21NO9S2 MolecularWeight: 459.49064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CO)(COS(=O)(=O)C2=CC=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(CO)(COS(=O)(=O)C2=CC=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C18H21NO9S2/c1-14-3-7-16(8-4-14)29(23,24)27-12-18(11-20,19(21)22)13-28-30(25,26)17-9-5-15(2)6-10-17/h3-10,20H,11-13H2,1-2H3