methyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C21H25N2O5S+ MolecularWeight: 417.4986

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C21H24N2O5S/c1-27-21(24)17-3-5-19(6-4-17)29(25,26)23-11-9-22(10-12-23)15-16-2-7-20-18(14-16)8-13-28-20/h2-7,14H,8-13,15H2,1H3/p+1