methyl (2E)-3-[4-({4-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}disulfanyl)phenyl]prop-2-enoate

• ChemBase ID: 167099
• Molecular Formular: C20H18O4S2
• Molecular Mass: 386.48452
• Monoisotopic Mass: 386.06465106
• SMILES: c1(SSc2ccc(cc2)/C=C/C(=O)OC)ccc(cc1)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)SSc1ccc(cc1)/C=C/C(=O)OC
• InChI: InChI=1S/C20H18O4S2/c1-23-19(21)13-7-15-3-9-17(10-4-15)25-26-18-11-5-16(6-12-18)8-14-20(22)24-2/h3-14H,1-2H3/b13-7+,14-8+
• InChIKey: QYHBBSNMUBIDTK-FNCQTZNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[4-({4-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}disulfanyl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[4-({4-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}disulfanyl)phenyl]prop-2-enoate
• Synonyms: 4,4'-Dithiodi-cinnamic Acid Dimethyl Ester; (4,4'-Dicinnamoyldisulfide)dimethyl Ester

Database IDs

• CAS Number: 94549-87-8
• PubChem SID: 162261232
• PubChem CID: 6031564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.657881
• LogD (pH = 7.4): 5.657881
• Log P: 5.657881
• Molar Refractivity: 106.0022 cm^3
• Polarizability: 41.946495 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Partial Solubility in DMF
• Apperance: Yellowish-Brown Solid
• Melting Point: 110-113°C

DETAILS

Toronto Research Chemicals - D436050

Intermediate in the preparation of 4-Mercaptocinnamic Acid