3-oxidanylidenebutan-2-yl 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]ethanoate

Systemtic Name: 3-oxidanylidenebutan-2-yl 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]ethanoate Openeye Name: (1-methyl-2-oxo-propyl) 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]acetate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]sulfonylamino]acetic acid 3-oxobutan-2-yl ester IUPAC Name: 3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate Traditional Name: 2-[[4-(methylthio)-3-nitro-phenyl]sulfonylamino]acetic acid (2-keto-1-methyl-propyl) ester Formula: C13H16N2O7S2 MolecularWeight: 376.40534

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)OC(=O)CNS(=O)(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)C)OC(=O)CNS(=O)(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C13H16N2O7S2/c1-8(16)9(2)22-13(17)7-14-24(20,21)10-4-5-12(23-3)11(6-10)15(18)19/h4-6,9,14H,7H2,1-3H3