3-[(4-chlorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 37621
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: C(=O)(CCSc1ccc(Cl)cc1)O
• Canonical SMILES: OC(=O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: JGJULSJGGIMHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6310-27-6
• MDL Number: MFCD02636303
• PubChem SID: 161000928
• PubChem CID: 237756

CALCULATED PROPERTIES

• Acid pKa: 3.890554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2019243
• LogD (pH = 7.4): -0.40172014
• Log P: 2.8167257
• Molar Refractivity: 54.4549 cm^3
• Polarizability: 21.302504 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 87 - 90 °C
• Hydrophobicity(logP): 2.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%