methyl 3-iodanyl-4-[[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]-phenylmethoxycarbonyl-amino]benzoate

Systemtic Name: methyl 3-iodanyl-4-[[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]-phenylmethoxycarbonyl-amino]benzoate Openeye Name: methyl 4-[benzyloxycarbonyl-[(E)-4-(p-tolylsulfonyl)but-2-enyl]amino]-3-iodo-benzoate CAS Name: 3-iodo-4-[[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]-phenylmethoxycarbonylamino]benzoic acid methyl ester IUPAC Name: methyl 3-iodo-4-[[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]-phenylmethoxycarbonylamino]benzoate Traditional Name: 4-[carbobenzoxy-[(E)-4-tosylbut-2-enyl]amino]-3-iodo-benzoic acid methyl ester Formula: C27H26INO6S MolecularWeight: 619.46791

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CC=CCN(C2=C(C=C(C=C2)C(=O)OC)I)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C/C=C/CN(C2=C(C=C(C=C2)C(=O)OC)I)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H26INO6S/c1-20-10-13-23(14-11-20)36(32,33)17-7-6-16-29(27(31)35-19-21-8-4-3-5-9-21)25-15-12-22(18-24(25)28)26(30)34-2/h3-15,18H,16-17,19H2,1-2H3/b7-6+