Molecule ID: 12172476

IUPAC Name: 1-O-methyl 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate

Description: The molecule is a tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is a tosylmalonate ester, a sulfone and a methyl ester.

SMILES: COC(=O)C(C(=O)OC/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1

SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C20H20O6S/c1-15-10-12-17(13-11-15)27(23,24)18(19(21)25-2)20(22)26-14-6-9-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3/b9-6+

Molecular Properties:
- Polar Surface Area: 95.1 Ų
- LogP: 3.7