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

Systemtic Name: phenyl (3E)-6-methylsulfanyl-5-(phenylmethyl)-3-(phenylmethylidene)-1H-isoindole-2-sulfonate Openeye Name: phenyl (1E)-6-benzyl-1-benzylidene-5-methylsulfanyl-isoindoline-2-sulfonate CAS Name: (3E)-6-(methylthio)-5-(phenylmethyl)-3-(phenylmethylene)-1H-isoindole-2-sulfonic acid phenyl ester IUPAC Name: phenyl (3E)-5-benzyl-3-benzylidene-6-methylsulfanyl-1H-isoindole-2-sulfonate Traditional Name: (1E)-1-benzal-6-benzyl-5-(methylthio)isoindoline-2-sulfonic acid phenyl ester Formula: C29H25NO3S2 MolecularWeight: 499.6437

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C2C(=C1)CN(C2=CC3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CSC1=C(C=C\2C(=C1)CN(/C2=C/C3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C29H25NO3S2/c1-34-29-20-25-21-30(35(31,32)33-26-15-9-4-10-16-26)28(18-23-13-7-3-8-14-23)27(25)19-24(29)17-22-11-5-2-6-12-22/h2-16,18-20H,17,21H2,1H3/b28-18+