[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-2-methoxy-phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-2-methoxy-phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-2-methoxy-phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-2-methoxyphenyl] ester IUPAC Name: [4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-2-methoxyphenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [2-methoxy-4-(piperonylthiocarbamoyl)phenyl] ester Formula: C22H18N2O8S2 MolecularWeight: 502.51692

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=S)NCC2=CC3=C(C=C2)OCO3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C(=S)NCC2=CC3=C(C=C2)OCO3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H18N2O8S2/c1-29-20-10-15(22(33)23-12-14-5-7-18-21(9-14)31-13-30-18)6-8-19(20)32-34(27,28)17-4-2-3-16(11-17)24(25)26/h2-11H,12-13H2,1H3,(H,23,33)