3-(4-fluorobenzenesulfonyl)butanoic acid

• ChemBase ID: 270588
• Molecular Formular: C10H11FO4S
• Molecular Mass: 246.2553432
• Monoisotopic Mass: 246.03620805
• SMILES: S(=O)(=O)(C(CC(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C10H11FO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: VKSJLNGCOQANCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzenesulfonyl)butanoic acid
• IUPAC Traditional name: 3-(4-fluorobenzenesulfonyl)butanoic acid
• Synonyms: 3-[(4-fluorobenzene)sulfonyl]butanoic acid

Database IDs

• MDL Number: MFCD09893950
• PubChem SID: 164326498
• PubChem CID: 24264182

CALCULATED PROPERTIES

• Acid pKa: 3.2937248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7966028
• LogD (pH = 7.4): -2.0352166
• Log P: 1.3922058
• Molar Refractivity: 55.3148 cm^3
• Polarizability: 22.174421 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%