3-[(3,4-dimethoxyphenyl)sulfanyl]propanoic acid

• ChemBase ID: 277999
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: c1(cc(SCCC(=O)O)ccc1OC)OC
• Canonical SMILES: COc1cc(SCCC(=O)O)ccc1OC
• InChI: InChI=1S/C11H14O4S/c1-14-9-4-3-8(7-10(9)15-2)16-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: HVWIZKGQLSYPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11585775
• PubChem SID: 164333909
• PubChem CID: 18790184

CALCULATED PROPERTIES

• Acid pKa: 3.6730173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07246652
• LogD (pH = 7.4): -1.4188049
• Log P: 1.8973385
• Molar Refractivity: 62.5765 cm^3
• Polarizability: 24.47836 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%