(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C14H13N3O7S MolecularWeight: 367.33392

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C14H13N3O7S/c1-8(16)10(6-15)12(18)7-24-14(19)9-3-4-13(25(2,22)23)11(5-9)17(20)21/h3-5,10,16H,7H2,1-2H3