2-({3-[bis(4-methoxyphenyl)(phenyl)methoxy]propyl}sulfanyl)ethan-1-ol

• ChemBase ID: 80291
• Molecular Formular: C26H30O4S
• Molecular Mass: 438.579
• Monoisotopic Mass: 438.18648044
• SMILES: O(C(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)CCCSCCO
• Canonical SMILES: OCCSCCCOC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C26H30O4S/c1-28-24-13-9-22(10-14-24)26(21-7-4-3-5-8-21,30-18-6-19-31-20-17-27)23-11-15-25(29-2)16-12-23/h3-5,7-16,27H,6,17-20H2,1-2H3
• InChIKey: DBXXWXMKEHQQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[bis(4-methoxyphenyl)(phenyl)methoxy]propyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({3-[bis(4-methoxyphenyl)(phenyl)methoxy]propyl}sulfanyl)ethanol
• Synonyms: 2-({3-[bis(4-methoxyphenyl)(phenyl)methoxy]propyl}thio)ethan-1-ol

Database IDs

• MDL Number: MFCD00327081
• PubChem SID: 162067411
• PubChem CID: 2775988

CALCULATED PROPERTIES

• Acid pKa: 15.547327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.024611
• LogD (pH = 7.4): 5.024611
• Log P: 5.024611
• Molar Refractivity: 129.3219 cm^3
• Polarizability: 49.966114 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false