2-[(2-chlorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 260887
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: S(c1c(Cl)cccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1ccccc1Cl)C
• InChI: InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
• InChIKey: IEIAJSOBRQNLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09710790
• PubChem SID: 164316797
• PubChem CID: 16782635

CALCULATED PROPERTIES

• Acid pKa: 3.6840098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1266674
• LogD (pH = 7.4): -0.37092358
• Log P: 2.9409213
• Molar Refractivity: 54.3478 cm^3
• Polarizability: 21.320612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%