(E)-but-2-enedioic acid; 4-chloranyl-2-[3-(dimethylaminomethyl)-2-ethylsulfinyl-phenoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(dimethylaminomethyl)-2-ethylsulfinyl-phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(dimethylaminomethyl)-2-ethylsulfinyl-phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(dimethylaminomethyl)-2-ethylsulfinylphenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(dimethylaminomethyl)-2-ethylsulfinylphenoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(dimethylaminomethyl)-2-ethylsulfinyl-phenoxy]benzonitrile; fumaric acid Formula: C22H23ClN2O6S MolecularWeight: 478.94582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)C1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CN(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCS(=O)C1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CN(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19ClN2O2S.C4H4O4/c1-4-24(22)18-14(12-21(2)3)6-5-7-16(18)23-17-10-15(19)9-8-13(17)11-20;5-3(6)1-2-4(7)8/h5-10H,4,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+