methyl 3-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 3-[[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]benzoic acid methyl ester Formula: C20H25N2O4S+ MolecularWeight: 389.4885

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C20H24N2O4S/c1-26-20(23)19-9-5-8-18(14-19)15-21-10-12-22(13-11-21)27(24,25)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3/p+1