4-[(4-bromophenyl)sulfanyl]butanoic acid

• ChemBase ID: 272171
• Molecular Formular: C10H11BrO2S
• Molecular Mass: 275.16214
• Monoisotopic Mass: 273.96631259
• SMILES: C(=O)(O)CCCSc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CCCSc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: QHQKCTPXHCXNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09721737
• PubChem SID: 164328081
• PubChem CID: 276887

CALCULATED PROPERTIES

• Acid pKa: 3.5197792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2974437
• LogD (pH = 7.4): -0.09928883
• Log P: 3.2700949
• Molar Refractivity: 62.0279 cm^3
• Polarizability: 24.078747 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.469

Product Information

• Purity: 95%