(2E)-4-acetyloxy-2-[(2-methylsulfanyl-5-nitro-phenyl)methylidene]-3-oxidanylidene-butanoic acid

Systemtic Name: (2E)-4-acetyloxy-2-[(2-methylsulfanyl-5-nitro-phenyl)methylidene]-3-oxidanylidene-butanoic acid Openeye Name: (2E)-4-acetoxy-2-[(2-methylsulfanyl-5-nitro-phenyl)methylene]-3-oxo-butanoic acid CAS Name: (2E)-4-acetyloxy-2-[[2-(methylthio)-5-nitrophenyl]methylidene]-3-oxobutanoic acid IUPAC Name: (2E)-4-acetyloxy-2-[(2-methylsulfanyl-5-nitrophenyl)methylidene]-3-oxobutanoic acid Traditional Name: (E)-2-(2-acetoxyacetyl)-3-[2-(methylthio)-5-nitro-phenyl]acrylic acid Formula: C14H13NO7S MolecularWeight: 339.32052

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(=O)C(=CC1=C(C=CC(=C1)[N+](=O)[O-])SC)C(=O)O

Isomeric SMILES

CC(=O)OCC(=O)/C(=C\C1=C(C=CC(=C1)[N+](=O)[O-])SC)/C(=O)O

InChI

InChI=1S/C14H13NO7S/c1-8(16)22-7-12(17)11(14(18)19)6-9-5-10(15(20)21)3-4-13(9)23-2/h3-6H,7H2,1-2H3,(H,18,19)/b11-6+