3-(4-bromobenzenesulfonyl)propanoic acid

• ChemBase ID: 113744
• Molecular Formular: C9H9BrO4S
• Molecular Mass: 293.13436
• Monoisotopic Mass: 291.94049177
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: VIZYBBUNMITQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-bromobenzenesulfonyl)propanoic acid
• Synonyms: 3-((4-bromophenyl)sulfonyl)propanoic acid; 3-[(4-Bromophenyl)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD00450485
• PubChem SID: 162098718
• PubChem CID: 838566

CALCULATED PROPERTIES

• Acid pKa: 2.7026434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.274726
• LogD (pH = 7.4): -2.051438
• Log P: 1.4494922
• Molar Refractivity: 58.3854 cm^3
• Polarizability: 23.550531 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Partition Coefficient: 1.495
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%; 95+%