2-[(2,5-dichlorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 260876
• Molecular Formular: C9H8Cl2O2S
• Molecular Mass: 251.12962
• Monoisotopic Mass: 249.96220586
• SMILES: c1(SC(C(=O)O)C)cc(ccc1Cl)Cl
• Canonical SMILES: CC(C(=O)O)Sc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H8Cl2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: CHESPMUHLLVPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dichlorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(2,5-dichlorophenyl)sulfanyl]propanoic acid
• Synonyms: 2-[(2,5-dichlorophenyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09045008
• PubChem SID: 164316786
• PubChem CID: 16772683

CALCULATED PROPERTIES

• Acid pKa: 3.3584628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4177275
• LogD (pH = 7.4): 0.13192062
• Log P: 3.544966
• Molar Refractivity: 59.1526 cm^3
• Polarizability: 23.249615 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.9

Product Information

• Purity: 95%