2-[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid

Systemtic Name: 2-[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Openeye Name: 2-[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid CAS Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-methylsulfonyl-5-nitro-4-pyrimidinyl]oxy]-3-(4-sulfonyl-1-cyclohexa-1,5-dienyl)propanoic acid IUPAC Name: 2-[6-(4-cyano-3-nitrophenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Traditional Name: 2-[6-(4-cyano-3-nitro-phenoxy)-2-mesyl-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propionic acid Formula: C21H15N5O12S2 MolecularWeight: 593.5001

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC(=C(C(=N1)OC(CC2=CCC(=S(=O)=O)C=C2)C(=O)O)[N+](=O)[O-])OC3=CC(=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=NC(=C(C(=N1)OC(CC2=CCC(=S(=O)=O)C=C2)C(=O)O)[N+](=O)[O-])OC3=CC(=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H15N5O12S2/c1-40(35,36)21-23-18(37-13-5-4-12(10-22)15(9-13)25(29)30)17(26(31)32)19(24-21)38-16(20(27)28)8-11-2-6-14(7-3-11)39(33)34/h2-6,9,16H,7-8H2,1H3,(H,27,28)