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

• ChemBase ID: 232691
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: C(=O)(C(Sc1ccc(Cl)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
• InChIKey: NKBXBKKXOZFZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18527-12-3
• MDL Number: MFCD00170621
• PubChem SID: 164288601
• PubChem CID: 2757870

CALCULATED PROPERTIES

• Acid pKa: 3.6809134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1236764
• LogD (pH = 7.4): -0.37214106
• Log P: 2.9409213
• Molar Refractivity: 54.3478 cm^3
• Polarizability: 21.304546 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%