methyl 3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[(4-indan-5-ylsulfonylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-[(4-indan-5-ylsulfonylpiperazin-1-ium-1-yl)methyl]benzoic acid methyl ester Formula: C22H27N2O4S+ MolecularWeight: 415.52578

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(CCC4)C=C3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(CCC4)C=C3

InChI

InChI=1S/C22H26N2O4S/c1-28-22(25)20-7-2-4-17(14-20)16-23-10-12-24(13-11-23)29(26,27)21-9-8-18-5-3-6-19(18)15-21/h2,4,7-9,14-15H,3,5-6,10-13,16H2,1H3/p+1