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

Systemtic Name: [2-(3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl)-4-bromanyl-phenyl] 4-methylbenzenesulfonate Openeye Name: [2-(3-amino-2-cyano-3-oxo-prop-1-enyl)-4-bromo-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(3-amino-2-cyano-3-oxoprop-1-enyl)-4-bromophenyl] ester IUPAC Name: [2-(3-amino-2-cyano-3-oxoprop-1-enyl)-4-bromophenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(3-amino-2-cyano-3-keto-prop-1-enyl)-4-bromo-phenyl] ester Formula: C17H13BrN2O4S MolecularWeight: 421.26512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Br)C=C(C#N)C(=O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Br)C=C(C#N)C(=O)N

InChI

InChI=1S/C17H13BrN2O4S/c1-11-2-5-15(6-3-11)25(22,23)24-16-7-4-14(18)9-12(16)8-13(10-19)17(20)21/h2-9H,1H3,(H2,20,21)