4-bromanyl-3-[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl]sulfonyl-benzoic acid

Systemtic Name: 4-bromanyl-3-[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl]sulfonyl-benzoic acid Openeye Name: 4-bromo-3-[2-(2-cyanoethylamino)-2-oxo-ethyl]sulfonyl-benzoic acid CAS Name: 4-bromo-3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylbenzoic acid IUPAC Name: 4-bromo-3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylbenzoic acid Traditional Name: 4-bromo-3-[2-(2-cyanoethylamino)-2-keto-ethyl]sulfonyl-benzoic acid Formula: C12H11BrN2O5S MolecularWeight: 375.19514

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)CC(=O)NCCC#N)Br

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)CC(=O)NCCC#N)Br

InChI

InChI=1S/C12H11BrN2O5S/c13-9-3-2-8(12(17)18)6-10(9)21(19,20)7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18)