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

• ChemBase ID: 258350
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: C(=O)(CCSc1c(Br)cccc1)O
• Canonical SMILES: OC(=O)CCSc1ccccc1Br
• InChI: InChI=1S/C9H9BrO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: HNJCSORIDXSAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-bromophenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(2-bromophenyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD09044582
• PubChem SID: 164314260
• PubChem CID: 16772267

CALCULATED PROPERTIES

• Acid pKa: 3.3410947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83764553
• LogD (pH = 7.4): -0.43563333
• Log P: 2.9814336
• Molar Refractivity: 57.2729 cm^3
• Polarizability: 22.271317 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%