[4-[[2-(4-nitrophenyl)-2-oxidanyl-ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[[2-(4-nitrophenyl)-2-oxidanyl-ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]phenyl] ester Formula: C21H17N3O9S MolecularWeight: 487.43938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O9S/c25-20(14-4-8-16(9-5-14)23(27)28)13-22-21(26)15-6-10-18(11-7-15)33-34(31,32)19-3-1-2-17(12-19)24(29)30/h1-12,20,25H,13H2,(H,22,26)