1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C20H24N3O6S+ MolecularWeight: 434.48606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O6S/c1-28-20-5-3-17(13-18(20)23(24)25)30(26,27)22-9-7-21(8-10-22)14-15-2-4-19-16(12-15)6-11-29-19/h2-5,12-13H,6-11,14H2,1H3/p+1