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

• ChemBase ID: 257831
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(CCC(=O)O)Cc1cc(Br)ccc1
• Canonical SMILES: OC(=O)CCS(=O)(=O)Cc1cccc(c1)Br
• InChI: InChI=1S/C10H11BrO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
• InChIKey: ZQKRBSDSEBBJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09941790
• PubChem SID: 164313741
• PubChem CID: 24702609

CALCULATED PROPERTIES

• Acid pKa: 3.1447616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.117377
• LogD (pH = 7.4): -2.2430356
• Log P: 1.2116284
• Molar Refractivity: 63.3864 cm^3
• Polarizability: 25.381132 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%