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

• ChemBase ID: 242456
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: S(=O)(CC(=O)O)Cc1ccc(Br)cc1
• Canonical SMILES: OC(=O)CS(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO3S/c10-8-3-1-7(2-4-8)5-14(13)6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: MSCOFNSNHPDVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methanesulfinyl]acetic acid
• IUPAC Traditional name: (4-bromophenyl)methanesulfinylacetic acid
• Synonyms: 2-[(4-bromophenyl)methanesulfinyl]acetic acid

Database IDs

• MDL Number: MFCD12773798
• PubChem SID: 164298366
• PubChem CID: 60983352

CALCULATED PROPERTIES

• Acid pKa: 3.0210247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2712766
• LogD (pH = 7.4): -2.2999423
• Log P: 1.1721003
• Molar Refractivity: 58.9342 cm^3
• Polarizability: 22.924093 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%