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

Systemtic Name: 2-methyl-4-[4-(4-oxidanylbut-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid Openeye Name: 4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid CAS Name: 4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid IUPAC Name: 4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid Traditional Name: 4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Formula: C17H20N2O8S MolecularWeight: 412.4143

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20N2O8S/c1-12-15(16(21)22)19(9-8-18(12)17(23)24)28(25,26)14-6-4-13(5-7-14)27-11-3-2-10-20/h4-7,12,15,20H,8-11H2,1H3,(H,21,22)(H,23,24)