[2-methoxy-4-[2-[5-nitro-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]ethenyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-methoxy-4-[2-[5-nitro-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]ethenyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [2-methoxy-4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)vinyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-methoxy-4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] ester IUPAC Name: [2-methoxy-4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[2-(2,4-diketo-5-nitro-1H-pyrimidin-6-yl)vinyl]-2-methoxy-phenyl] ester Formula: C20H17N3O8S MolecularWeight: 459.42928

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=CC3=C(C(=O)NC(=O)N3)[N+](=O)[O-])OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=CC3=C(C(=O)NC(=O)N3)[N+](=O)[O-])OC

InChI

InChI=1S/C20H17N3O8S/c1-12-3-7-14(8-4-12)32(28,29)31-16-10-6-13(11-17(16)30-2)5-9-15-18(23(26)27)19(24)22-20(25)21-15/h3-11H,1-2H3,(H2,21,22,24,25)