2-[(4-methoxyphenyl)sulfanyl]propanoic acid

• ChemBase ID: 260882
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: C(=O)(C(Sc1ccc(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1)SC(C(=O)O)C
• InChI: InChI=1S/C10H12O3S/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)
• InChIKey: KGMRFOXHSDWDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)sulfanyl]propanoic acid
• Synonyms: 2-[(4-methoxyphenyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09733796
• PubChem SID: 164316792
• PubChem CID: 16787037

CALCULATED PROPERTIES

• Acid pKa: 3.8675485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54221696
• LogD (pH = 7.4): -1.0508491
• Log P: 2.1792054
• Molar Refractivity: 56.0062 cm^3
• Polarizability: 21.937784 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%