[5-ethyl-6-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [5-ethyl-6-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-6-(p-tolylsulfonyloxy)pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5-ethyl-6-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylthio]-4-pyrimidinyl] ester IUPAC Name: [5-ethyl-6-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-ethyl-2-[(4-nitrobenzyl)thio]-6-tosyloxy-pyrimidin-4-yl] ester Formula: C27H25N3O8S3 MolecularWeight: 615.6977

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC3=CC=C(C=C3)[N+](=O)[O-])OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC3=CC=C(C=C3)[N+](=O)[O-])OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C27H25N3O8S3/c1-4-24-25(37-40(33,34)22-13-5-18(2)6-14-22)28-27(39-17-20-9-11-21(12-10-20)30(31)32)29-26(24)38-41(35,36)23-15-7-19(3)8-16-23/h5-16H,4,17H2,1-3H3