methyl 5-(acetylsulfanyl)-2-[4-(benzyloxy)phenyl]pentanoate

• ChemBase ID: 810540
• Molecular Formular: C21H24O4S
• Molecular Mass: 372.47786
• Monoisotopic Mass: 372.13953025
• SMILES: C(=O)(C(CCCSC(=O)C)c1ccc(cc1)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)OCc1ccccc1)CCCSC(=O)C
• InChI: InChI=1S/C21H24O4S/c1-16(22)26-14-6-9-20(21(23)24-2)18-10-12-19(13-11-18)25-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,6,9,14-15H2,1-2H3
• InChIKey: PLVGLZLOESCMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(acetylsulfanyl)-2-[4-(benzyloxy)phenyl]pentanoate
• IUPAC Traditional name: methyl 5-(acetylsulfanyl)-2-[4-(benzyloxy)phenyl]pentanoate
• Synonyms: 5-ACETYLSULFANYL-2-(4-BENZYLOXYPHENYL)PENTANOIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.411112
• LogD (pH = 7.4): 4.411112
• Log P: 4.411112
• Molar Refractivity: 104.4121 cm^3
• Polarizability: 41.10359 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%