2-methyl-4-[4-(4-oxidanylpent-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid

Systemtic Name: 2-methyl-4-[4-(4-oxidanylpent-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid Openeye Name: 4-[4-(4-hydroxypent-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid CAS Name: 4-[4-(4-hydroxypent-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid IUPAC Name: 4-[4-(4-hydroxypent-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid Traditional Name: 4-[4-(4-hydroxypent-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Formula: C18H22N2O8S MolecularWeight: 426.44088

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)O)C(=O)O

Isomeric SMILES

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)O)C(=O)O

InChI

InChI=1S/C18H22N2O8S/c1-12(21)4-3-11-28-14-5-7-15(8-6-14)29(26,27)20-10-9-19(18(24)25)13(2)16(20)17(22)23/h5-8,12-13,16,21H,9-11H2,1-2H3,(H,22,23)(H,24,25)