[5-nitro-2-[1-(phenylsulfonyl)ethyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [5-nitro-2-[1-(phenylsulfonyl)ethyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [2-[1-(benzenesulfonyl)ethyl]-5-nitro-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[1-(benzenesulfonyl)ethyl]-5-nitrophenyl] ester IUPAC Name: [2-[1-(benzenesulfonyl)ethyl]-5-nitrophenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(1-besylethyl)-5-nitro-phenyl] ester Formula: C21H19NO7S2 MolecularWeight: 461.50806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)[N+](=O)[O-])C(C)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)[N+](=O)[O-])C(C)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H19NO7S2/c1-15-8-11-19(12-9-15)31(27,28)29-21-14-17(22(23)24)10-13-20(21)16(2)30(25,26)18-6-4-3-5-7-18/h3-14,16H,1-2H3