(2,5-dimethylphenyl)methyl 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]ethanoate

Systemtic Name: (2,5-dimethylphenyl)methyl 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]ethanoate Openeye Name: (2,5-dimethylphenyl)methyl 2-[(4-methylsulfanyl-3-nitro-phenyl)sulfonylamino]acetate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]sulfonylamino]acetic acid (2,5-dimethylphenyl)methyl ester IUPAC Name: (2,5-dimethylphenyl)methyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate Traditional Name: 2-[[4-(methylthio)-3-nitro-phenyl]sulfonylamino]acetic acid (2,5-dimethylbenzyl) ester Formula: C18H20N2O6S2 MolecularWeight: 424.4912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)COC(=O)CNS(=O)(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)COC(=O)CNS(=O)(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H20N2O6S2/c1-12-4-5-13(2)14(8-12)11-26-18(21)10-19-28(24,25)15-6-7-17(27-3)16(9-15)20(22)23/h4-9,19H,10-11H2,1-3H3