3-[(4-methoxyphenyl)sulfanyl]propanoic acid

• ChemBase ID: 118256
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: C(=O)(CCSc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)SCCC(=O)O
• InChI: InChI=1S/C10H12O3S/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: YGLGCLKWXCJXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(4-methoxyphenyl)thio]propanoic acid

Database IDs

• CAS Number: 13739-36-1
• MDL Number: MFCD00219548
• PubChem SID: 162098480
• PubChem CID: 4431444

CALCULATED PROPERTIES

• Acid pKa: 3.8325791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38427377
• LogD (pH = 7.4): -1.1921076
• Log P: 2.0550098
• Molar Refractivity: 56.1133 cm^3
• Polarizability: 21.936094 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Partition Coefficient: 2.047
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%; 95+%