[4-(4-octan-4-ylpyrimidin-2-yl)phenyl]methyl 4-methylbenzenesulfonate

Systemtic Name: [4-(4-octan-4-ylpyrimidin-2-yl)phenyl]methyl 4-methylbenzenesulfonate Openeye Name: [4-[4-(1-propylpentyl)pyrimidin-2-yl]phenyl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-(4-octan-4-yl-2-pyrimidinyl)phenyl]methyl ester IUPAC Name: [4-(4-octan-4-ylpyrimidin-2-yl)phenyl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[4-(1-propylpentyl)pyrimidin-2-yl]benzyl] ester Formula: C26H32N2O3S MolecularWeight: 452.60888

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCC)C1=NC(=NC=C1)C2=CC=C(C=C2)COS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCCCC(CCC)C1=NC(=NC=C1)C2=CC=C(C=C2)COS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C26H32N2O3S/c1-4-6-8-22(7-5-2)25-17-18-27-26(28-25)23-13-11-21(12-14-23)19-31-32(29,30)24-15-9-20(3)10-16-24/h9-18,22H,4-8,19H2,1-3H3