1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-[[(2S)-5-ethoxy-2-methyl-coumaran-6-yl]methyl]-4-(2-fluorophenyl)sulfonyl-piperazin-1-ium Formula: C22H28FN2O4S+ MolecularWeight: 435.532123

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CC(O2)C)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4F

Isomeric SMILES

CCOC1=C(C=C2C(=C1)C[C@@H](O2)C)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4F

InChI

InChI=1S/C22H27FN2O4S/c1-3-28-20-13-17-12-16(2)29-21(17)14-18(20)15-24-8-10-25(11-9-24)30(26,27)22-7-5-4-6-19(22)23/h4-7,13-14,16H,3,8-12,15H2,1-2H3/p+1/t16-/m0/s1