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

Systemtic Name: [3-nitro-4-[1-(phenylsulfonyl)ethyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[1-(benzenesulfonyl)ethyl]-3-nitro-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[1-(benzenesulfonyl)ethyl]-3-nitrophenyl] ester IUPAC Name: [4-[1-(benzenesulfonyl)ethyl]-3-nitrophenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(1-besylethyl)-3-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=CC(=C(C=C2)C(C)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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