[4-[2-(thiophen-2-ylmethylsulfanyl)ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[2-(thiophen-2-ylmethylsulfanyl)ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[2-(2-thienylmethylsulfanyl)ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[oxo-[2-(thiophen-2-ylmethylthio)ethylamino]methyl]phenyl] ester IUPAC Name: [4-[2-(thiophen-2-ylmethylsulfanyl)ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[2-(2-thenylthio)ethylcarbamoyl]phenyl] ester Formula: C20H18N2O6S3 MolecularWeight: 478.56172

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCCSCC3=CC=CS3)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCCSCC3=CC=CS3)[N+](=O)[O-]

InChI

InChI=1S/C20H18N2O6S3/c23-20(21-10-12-29-14-18-4-2-11-30-18)15-6-8-17(9-7-15)28-31(26,27)19-5-1-3-16(13-19)22(24)25/h1-9,11,13H,10,12,14H2,(H,21,23)