3-[2-(cyanomethylamino)-2-oxidanylidene-ethyl]sulfonyl-4,5-dimethyl-benzoic acid

Systemtic Name: 3-[2-(cyanomethylamino)-2-oxidanylidene-ethyl]sulfonyl-4,5-dimethyl-benzoic acid Openeye Name: 3-[2-(cyanomethylamino)-2-oxo-ethyl]sulfonyl-4,5-dimethyl-benzoic acid CAS Name: 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-4,5-dimethylbenzoic acid IUPAC Name: 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-4,5-dimethylbenzoic acid Traditional Name: 3-[2-(cyanomethylamino)-2-keto-ethyl]sulfonyl-4,5-dimethyl-benzoic acid Formula: C13H14N2O5S MolecularWeight: 310.32566

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)CC(=O)NCC#N)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)CC(=O)NCC#N)C

InChI

InChI=1S/C13H14N2O5S/c1-8-5-10(13(17)18)6-11(9(8)2)21(19,20)7-12(16)15-4-3-14/h5-6H,4,7H2,1-2H3,(H,15,16)(H,17,18)