3-[(2-chlorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 228273
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: C(=O)(CCSc1c(Cl)cccc1)O
• Canonical SMILES: OC(=O)CCSc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: NYUNDDKGPQCWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)sulfanyl]propanoic acid
• Synonyms: 3-(2-Chloro-phenylsulfanyl)-propionic acid

Database IDs

• CAS Number: 99585-16-7
• MDL Number: MFCD02720703
• PubChem SID: 164284183
• PubChem CID: 2380457

CALCULATED PROPERTIES

• Acid pKa: 3.893444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2047108
• LogD (pH = 7.4): -0.40024018
• Log P: 2.8167257
• Molar Refractivity: 54.4549 cm^3
• Polarizability: 21.318338 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.982

Product Information

• Purity: 95%