3-(4-methoxy-3-{4-[(phenylsulfanyl)methyl]phenoxy}phenyl)propanal

• ChemBase ID: 82189
• Molecular Formular: C23H22O3S
• Molecular Mass: 378.48398
• Monoisotopic Mass: 378.12896556
• SMILES: O(c1cc(ccc1OC)CCC=O)c1ccc(cc1)CSc1ccccc1
• Canonical SMILES: O=CCCc1ccc(c(c1)Oc1ccc(cc1)CSc1ccccc1)OC
• InChI: InChI=1S/C23H22O3S/c1-25-22-14-11-18(6-5-15-24)16-23(22)26-20-12-9-19(10-13-20)17-27-21-7-3-2-4-8-21/h2-4,7-16H,5-6,17H2,1H3
• InChIKey: VUENWPYGIPZFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-3-{4-[(phenylsulfanyl)methyl]phenoxy}phenyl)propanal
• IUPAC Traditional name: 3-(4-methoxy-3-{4-[(phenylsulfanyl)methyl]phenoxy}phenyl)propanal
• Synonyms: 3-(4-methoxy-3-{4-[(phenylthio)methyl]phenoxy}phenyl)propanal

Database IDs

• MDL Number: MFCD01570280
• PubChem SID: 162069308
• PubChem CID: 2778209

CALCULATED PROPERTIES

• Acid pKa: 15.220264
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.488475
• LogD (pH = 7.4): 5.488475
• Log P: 5.488475
• Molar Refractivity: 111.1659 cm^3
• Polarizability: 43.266838 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false