4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-3-methyl-4-methylsulfonyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid

Systemtic Name: 4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-3-methyl-4-methylsulfonyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid Openeye Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methyl-phenyl)methoxy]-3-methyl-4-methylsulfonyl-piperazin-4-ium-2-carboxylic acid CAS Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-3-methyl-4-methylsulfonyl-2-piperazin-4-iumcarboxylic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-3-methyl-4-methylsulfonylpiperazin-4-ium-2-carboxylic acid Traditional Name: 1-besyl-4-(5-fluoro-2-methyl-benzyl)oxy-4-mesyl-3-methyl-piperazin-4-ium-2-carboxylic acid Formula: C21H26FN2O7S2+ MolecularWeight: 501.568743

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CC[N+]1(OCC2=C(C=CC(=C2)F)C)S(=O)(=O)C)S(=O)(=O)C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1C(N(CC[N+]1(OCC2=C(C=CC(=C2)F)C)S(=O)(=O)C)S(=O)(=O)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H25FN2O7S2/c1-15-9-10-18(22)13-17(15)14-31-24(32(3,27)28)12-11-23(20(16(24)2)21(25)26)33(29,30)19-7-5-4-6-8-19/h4-10,13,16,20H,11-12,14H2,1-3H3/p+1