2-[(3-bromophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 262038
• Molecular Formular: C9H9BrO4S
• Molecular Mass: 293.13436
• Monoisotopic Mass: 291.94049177
• SMILES: S(=O)(=O)(CC(=O)O)Cc1cc(Br)ccc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: XFGDBXMRFDVKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (3-bromophenyl)methanesulfonylacetic acid
• Synonyms: 2-{[(3-bromophenyl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD09949570
• PubChem SID: 164317948
• PubChem CID: 24709843

CALCULATED PROPERTIES

• Acid pKa: 2.7565174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3994354
• LogD (pH = 7.4): -2.2183037
• Log P: 1.2789942
• Molar Refractivity: 58.521 cm^3
• Polarizability: 23.58096 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%