4-cyano-2-[2-methylsulfonyl-6-(4-methylsulfonyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)oxy-5-nitro-pyrimidin-4-yl]oxy-benzoic acid

Systemtic Name: 4-cyano-2-[2-methylsulfonyl-6-(4-methylsulfonyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)oxy-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Openeye Name: 2-[6-(1-carboxy-3-methylsulfonyl-propoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid CAS Name: 4-cyano-2-[[6-(1-hydroxy-4-methylsulfonyl-1-oxobutan-2-yl)oxy-2-methylsulfonyl-5-nitro-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 4-cyano-2-[6-(1-hydroxy-4-methylsulfonyl-1-oxobutan-2-yl)oxy-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxybenzoic acid Traditional Name: 2-[6-(1-carboxy-3-mesyl-propoxy)-2-mesyl-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid Formula: C18H16N4O12S2 MolecularWeight: 544.46924

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CCC(C(=O)O)OC1=NC(=NC(=C1[N+](=O)[O-])OC2=C(C=CC(=C2)C#N)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CS(=O)(=O)CCC(C(=O)O)OC1=NC(=NC(=C1[N+](=O)[O-])OC2=C(C=CC(=C2)C#N)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C18H16N4O12S2/c1-35(29,30)6-5-11(17(25)26)33-14-13(22(27)28)15(21-18(20-14)36(2,31)32)34-12-7-9(8-19)3-4-10(12)16(23)24/h3-4,7,11H,5-6H2,1-2H3,(H,23,24)(H,25,26)