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

• ChemBase ID: 257823
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(C(C(=O)O)C)Cc1cc(Br)ccc1
• Canonical SMILES: OC(=O)C(S(=O)(=O)Cc1cccc(c1)Br)C
• InChI: InChI=1S/C10H11BrO4S/c1-7(10(12)13)16(14,15)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: YVZBJAQYFZPKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methanesulfonyl]propanoic acid
• IUPAC Traditional name: 2-[(3-bromophenyl)methanesulfonyl]propanoic acid
• Synonyms: 2-[(3-bromobenzyl)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD09936998
• PubChem SID: 164313733
• PubChem CID: 24698195

CALCULATED PROPERTIES

• Acid pKa: 2.8359828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7616996
• LogD (pH = 7.4): -1.6433581
• Log P: 1.8477584
• Molar Refractivity: 63.0149 cm^3
• Polarizability: 25.381128 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%