[4-(3-phenylsulfanylpropylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(3-phenylsulfanylpropylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-(3-phenylsulfanylpropylcarbamoyl)phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[oxo-[3-(phenylthio)propylamino]methyl]phenyl] ester IUPAC Name: [4-(3-phenylsulfanylpropylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[3-(phenylthio)propylcarbamoyl]phenyl] ester Formula: C22H20N2O6S2 MolecularWeight: 472.534

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SCCCNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)SCCCNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H20N2O6S2/c25-22(23-14-5-15-31-20-7-2-1-3-8-20)17-10-12-19(13-11-17)30-32(28,29)21-9-4-6-18(16-21)24(26)27/h1-4,6-13,16H,5,14-15H2,(H,23,25)