phenyl (3E)-2-(2-hydroxyphenyl)-6-methylsulfanyl-3-(phenylmethylidene)-1H-isoindole-5-sulfonate

Systemtic Name: phenyl (3E)-2-(2-hydroxyphenyl)-6-methylsulfanyl-3-(phenylmethylidene)-1H-isoindole-5-sulfonate Openeye Name: phenyl (3E)-3-benzylidene-2-(2-hydroxyphenyl)-6-methylsulfanyl-isoindoline-5-sulfonate CAS Name: (3E)-2-(2-hydroxyphenyl)-6-(methylthio)-3-(phenylmethylene)-1H-isoindole-5-sulfonic acid phenyl ester IUPAC Name: phenyl (3E)-3-benzylidene-2-(2-hydroxyphenyl)-6-methylsulfanyl-1H-isoindole-5-sulfonate Traditional Name: (3E)-3-benzal-2-(2-hydroxyphenyl)-6-(methylthio)isoindoline-5-sulfonic acid phenyl ester Formula: C28H23NO4S2 MolecularWeight: 501.61652

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C2C(=C1)CN(C2=CC3=CC=CC=C3)C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CSC1=C(C=C\2C(=C1)CN(/C2=C/C3=CC=CC=C3)C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C28H23NO4S2/c1-34-27-17-21-19-29(24-14-8-9-15-26(24)30)25(16-20-10-4-2-5-11-20)23(21)18-28(27)35(31,32)33-22-12-6-3-7-13-22/h2-18,30H,19H2,1H3/b25-16+