4-methoxyphenyl 3-{[3-(4-methoxyphenoxy)-3-oxopropyl]disulfanyl}propanoate

• ChemBase ID: 82723
• Molecular Formular: C20H22O6S2
• Molecular Mass: 422.51508
• Monoisotopic Mass: 422.08578042
• SMILES: O(c1ccc(cc1)OC)C(=O)CCSSCCC(=O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC(=O)CCSSCCC(=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C20H22O6S2/c1-23-15-3-7-17(8-4-15)25-19(21)11-13-27-28-14-12-20(22)26-18-9-5-16(24-2)6-10-18/h3-10H,11-14H2,1-2H3
• InChIKey: WCSNDRUVHDSIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl 3-{[3-(4-methoxyphenoxy)-3-oxopropyl]disulfanyl}propanoate
• IUPAC Traditional name: 4-methoxyphenyl 3-{[3-(4-methoxyphenoxy)-3-oxopropyl]disulfanyl}propanoate
• Synonyms: 4-methoxyphenyl 3-{[3-(4-methoxyphenoxy)-3-oxopropyl]dithio}propanoate

Database IDs

• MDL Number: MFCD00099941
• PubChem SID: 162069842
• PubChem CID: 2779005

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0209618
• LogD (pH = 7.4): 4.0209618
• Log P: 4.0209618
• Molar Refractivity: 110.6794 cm^3
• Polarizability: 43.68489 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true