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

Systemtic Name: ethyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C22H27N2O5S+ MolecularWeight: 431.52518

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S/c1-2-28-22(25)18-4-6-20(7-5-18)30(26,27)24-12-10-23(11-13-24)16-17-3-8-21-19(15-17)9-14-29-21/h3-8,15H,2,9-14,16H2,1H3/p+1