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

• ChemBase ID: 257851
• Molecular Formular: C9H9BrO4S
• Molecular Mass: 293.13436
• Monoisotopic Mass: 291.94049177
• SMILES: S(=O)(=O)(CC(=O)O)Cc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: VMYFZBLZKJJKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09934120
• PubChem SID: 164313761
• PubChem CID: 22065316

CALCULATED PROPERTIES

• Acid pKa: 2.7704318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.387477
• LogD (pH = 7.4): -2.2172954
• Log P: 1.2789942
• Molar Refractivity: 58.521 cm^3
• Polarizability: 23.580936 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%