4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-4-methylsulfonyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid

Systemtic Name: 4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-4-methylsulfonyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid Openeye Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methyl-phenyl)methoxy]-4-methylsulfonyl-piperazin-4-ium-2-carboxylic acid CAS Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-4-methylsulfonyl-2-piperazin-4-iumcarboxylic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-4-methylsulfonylpiperazin-4-ium-2-carboxylic acid Traditional Name: 1-besyl-4-(5-fluoro-2-methyl-benzyl)oxy-4-mesyl-piperazin-4-ium-2-carboxylic acid Formula: C20H24FN2O7S2+ MolecularWeight: 487.542163

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)F)CO[N+]2(CCN(C(C2)C(=O)O)S(=O)(=O)C3=CC=CC=C3)S(=O)(=O)C

Isomeric SMILES

CC1=C(C=C(C=C1)F)CO[N+]2(CCN(C(C2)C(=O)O)S(=O)(=O)C3=CC=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C20H23FN2O7S2/c1-15-8-9-17(21)12-16(15)14-30-23(31(2,26)27)11-10-22(19(13-23)20(24)25)32(28,29)18-6-4-3-5-7-18/h3-9,12,19H,10-11,13-14H2,1-2H3/p+1