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

• ChemBase ID: 260373
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: C(=O)(C(Sc1ccc(Br)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Sc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
• InChIKey: BOZTVOOYSYAINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046298
• PubChem SID: 164316283
• PubChem CID: 16773930

CALCULATED PROPERTIES

• Acid pKa: 3.1509902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7824366
• LogD (pH = 7.4): -0.34804332
• Log P: 3.1056292
• Molar Refractivity: 57.1658 cm^3
• Polarizability: 22.266813 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%