[4-(3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl)-2-iodanyl-6-methoxy-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-(3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl)-2-iodanyl-6-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-(3-amino-2-cyano-3-oxo-prop-1-enyl)-2-iodo-6-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-iodo-6-methoxyphenyl] ester IUPAC Name: [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-keto-prop-1-enyl)-2-iodo-6-methoxy-phenyl] ester Formula: C18H15IN2O5S MolecularWeight: 498.29157

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2I)C=C(C#N)C(=O)N)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2I)C=C(C#N)C(=O)N)OC

InChI

InChI=1S/C18H15IN2O5S/c1-11-3-5-14(6-4-11)27(23,24)26-17-15(19)8-12(9-16(17)25-2)7-13(10-20)18(21)22/h3-9H,1-2H3,(H2,21,22)