[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate CAS Name: 4-(2,5-dimethylphenyl)sulfonyloxybenzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate Traditional Name: 4-(2,5-dimethylphenyl)sulfonyloxybenzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O6S/c1-14-4-5-15(2)18(12-14)29(25,26)28-17-8-6-16(7-9-17)20(24)27-13-19(23)22-11-3-10-21/h4-9,12H,3,11,13H2,1-2H3,(H,22,23)