4-(4-bromobenzenesulfinyl)butanoic acid

• ChemBase ID: 272226
• Molecular Formular: C10H11BrO3S
• Molecular Mass: 291.16154
• Monoisotopic Mass: 289.96122721
• SMILES: S(=O)(c1ccc(cc1)Br)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCS(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO3S/c11-8-3-5-9(6-4-8)15(14)7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: HCNOYBCQJITLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfinyl)butanoic acid
• IUPAC Traditional name: 4-(4-bromobenzenesulfinyl)butanoic acid
• Synonyms: 4-[(4-bromobenzene)sulfinyl]butanoic acid

Database IDs

• MDL Number: MFCD14613193
• PubChem SID: 164328136
• PubChem CID: 50990563

CALCULATED PROPERTIES

• Acid pKa: 3.107535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73238367
• LogD (pH = 7.4): -1.829086
• Log P: 1.6312596
• Molar Refractivity: 63.5536 cm^3
• Polarizability: 24.7158 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%