4-[4-(1-methylpiperazin-1-ium-1-yl)sulfonylphenoxy]-3-methylsulfonyl-benzoic acid

Systemtic Name: 4-[4-(1-methylpiperazin-1-ium-1-yl)sulfonylphenoxy]-3-methylsulfonyl-benzoic acid Openeye Name: 4-[4-(1-methylpiperazin-1-ium-1-yl)sulfonylphenoxy]-3-methylsulfonyl-benzoic acid CAS Name: 4-[4-[(1-methyl-1-piperazin-1-iumyl)sulfonyl]phenoxy]-3-methylsulfonylbenzoic acid IUPAC Name: 4-[4-(1-methylpiperazin-1-ium-1-yl)sulfonylphenoxy]-3-methylsulfonylbenzoic acid Traditional Name: 3-mesyl-4-[4-(1-methylpiperazin-1-ium-1-yl)sulfonylphenoxy]benzoic acid Formula: C19H23N2O7S2+ MolecularWeight: 455.52512

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCNCC1)S(=O)(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)O)S(=O)(=O)C

Isomeric SMILES

C[N+]1(CCNCC1)S(=O)(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C19H22N2O7S2/c1-21(11-9-20-10-12-21)30(26,27)16-6-4-15(5-7-16)28-17-8-3-14(19(22)23)13-18(17)29(2,24)25/h3-8,13,20H,9-12H2,1-2H3/p+1