(E)-but-2-enedioic acid; (3S)-3-(3-methylsulfonylphenyl)-1-propyl-piperidine

Systemtic Name: (E)-but-2-enedioic acid; (3S)-3-(3-methylsulfonylphenyl)-1-propyl-piperidine Openeye Name: fumaric acid; (3S)-3-(3-methylsulfonylphenyl)-1-propyl-piperidine CAS Name: (E)-2-butenedioic acid; (3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine IUPAC Name: (E)-but-2-enedioic acid; (3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine Traditional Name: fumaric acid; (3S)-3-(3-mesylphenyl)-1-propyl-piperidine Formula: C19H27NO6S MolecularWeight: 397.48578

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1CCCC(C1)C2=CC(=CC=C2)S(=O)(=O)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1CCC[C@H](C1)C2=CC(=CC=C2)S(=O)(=O)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H23NO2S.C4H4O4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3(6)1-2-4(7)8/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1