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

• ChemBase ID: 257690
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(C(C(=O)O)C)Cc1ccc(Br)cc1
• Canonical SMILES: CC(S(=O)(=O)Cc1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C10H11BrO4S/c1-7(10(12)13)16(14,15)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: RZRPIXOYOQYLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951047
• PubChem SID: 164313600
• PubChem CID: 24711194

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.849896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7494628
• LogD (pH = 7.4): -1.6421648
• Log P: 1.8477584
• Molar Refractivity: 63.0149 cm^3
• Polarizability: 25.381105 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%