[5-methyl-6-(4-methylphenyl)sulfonyloxy-2-prop-2-ynylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [5-methyl-6-(4-methylphenyl)sulfonyloxy-2-prop-2-ynylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [5-methyl-2-prop-2-ynylsulfanyl-6-(p-tolylsulfonyloxy)pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5-methyl-6-(4-methylphenyl)sulfonyloxy-2-(prop-2-ynylthio)-4-pyrimidinyl] ester IUPAC Name: [5-methyl-6-(4-methylphenyl)sulfonyloxy-2-prop-2-ynylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-methyl-2-(propargylthio)-6-tosyloxy-pyrimidin-4-yl] ester Formula: C22H20N2O6S3 MolecularWeight: 504.599

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NC(=N2)SCC#C)OS(=O)(=O)C3=CC=C(C=C3)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NC(=N2)SCC#C)OS(=O)(=O)C3=CC=C(C=C3)C)C

InChI

InChI=1S/C22H20N2O6S3/c1-5-14-31-22-23-20(29-32(25,26)18-10-6-15(2)7-11-18)17(4)21(24-22)30-33(27,28)19-12-8-16(3)9-13-19/h1,6-13H,14H2,2-4H3