3-oxidanylidenehexan-2-yl 4-nitrobenzenesulfonate

Systemtic Name: 3-oxidanylidenehexan-2-yl 4-nitrobenzenesulfonate Openeye Name: (1-methyl-2-oxo-pentyl) 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 3-oxohexan-2-yl ester IUPAC Name: 3-oxohexan-2-yl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid (2-keto-1-methyl-pentyl) ester Formula: C12H15NO6S MolecularWeight: 301.3156

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C(C)OS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

CCCC(=O)C(C)OS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H15NO6S/c1-3-4-12(14)9(2)19-20(17,18)11-7-5-10(6-8-11)13(15)16/h5-9H,3-4H2,1-2H3