(E)-but-2-enedioic acid; 3-(4-methylphenyl)sulfonylpiperidine

Systemtic Name: (E)-but-2-enedioic acid; 3-(4-methylphenyl)sulfonylpiperidine Openeye Name: fumaric acid; 3-(p-tolylsulfonyl)piperidine CAS Name: (E)-2-butenedioic acid; 3-(4-methylphenyl)sulfonylpiperidine IUPAC Name: (E)-but-2-enedioic acid; 3-(4-methylphenyl)sulfonylpiperidine Traditional Name: fumaric acid; 3-tosylpiperidine Formula: C16H21NO6S MolecularWeight: 355.40604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2CCCNC2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2CCCNC2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C12H17NO2S.C4H4O4/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;5-3(6)1-2-4(7)8/h4-7,12-13H,2-3,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+