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

Systemtic Name: phenyl (3E)-5-methylsulfanyl-3-(phenylmethylidene)-6-propan-2-ylsulfonyl-1H-isoindole-2-sulfonate Openeye Name: phenyl (1E)-1-benzylidene-5-isopropylsulfonyl-6-methylsulfanyl-isoindoline-2-sulfonate CAS Name: (3E)-5-(methylthio)-3-(phenylmethylene)-6-propan-2-ylsulfonyl-1H-isoindole-2-sulfonic acid phenyl ester IUPAC Name: phenyl (3E)-3-benzylidene-5-methylsulfanyl-6-propan-2-ylsulfonyl-1H-isoindole-2-sulfonate Traditional Name: (1E)-1-benzal-5-isopropylsulfonyl-6-(methylthio)isoindoline-2-sulfonic acid phenyl ester Formula: C25H25NO5S3 MolecularWeight: 515.6647

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=C(C=C2C(=C1)CN(C2=CC3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4)SC

Isomeric SMILES

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

InChI

InChI=1S/C25H25NO5S3/c1-18(2)33(27,28)25-15-20-17-26(34(29,30)31-21-12-8-5-9-13-21)23(22(20)16-24(25)32-3)14-19-10-6-4-7-11-19/h4-16,18H,17H2,1-3H3/b23-14+