(E)-but-2-enedioic acid; 3-(4-chlorophenyl)sulfonyl-1-(phenylmethyl)pyrrolidine

Systemtic Name: (E)-but-2-enedioic acid; 3-(4-chlorophenyl)sulfonyl-1-(phenylmethyl)pyrrolidine Openeye Name: 1-benzyl-3-(4-chlorophenyl)sulfonyl-pyrrolidine; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-(4-chlorophenyl)sulfonyl-1-(phenylmethyl)pyrrolidine IUPAC Name: 1-benzyl-3-(4-chlorophenyl)sulfonylpyrrolidine; (E)-but-2-enedioic acid Traditional Name: 1-benzyl-3-(4-chlorophenyl)sulfonyl-pyrrolidine; fumaric acid Formula: C21H22ClNO6S MolecularWeight: 451.92048

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC1S(=O)(=O)C2=CC=C(C=C2)Cl)CC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CC1S(=O)(=O)C2=CC=C(C=C2)Cl)CC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H18ClNO2S.C4H4O4/c18-15-6-8-16(9-7-15)22(20,21)17-10-11-19(13-17)12-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-9,17H,10-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+