3-(2-fluorobenzenesulfonyl)propanoic acid

• ChemBase ID: 250817
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: S(=O)(=O)(c1c(F)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C9H9FO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: HUYSOSRTHMMBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2-fluorobenzenesulfonyl)propanoic acid
• Synonyms: 3-[(2-fluorophenyl)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD07687996
• PubChem SID: 164306727
• PubChem CID: 7131539

CALCULATED PROPERTIES

• Acid pKa: 3.169822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4821477
• LogD (pH = 7.4): -2.6271598
• Log P: 0.82344157
• Molar Refractivity: 50.979 cm^3
• Polarizability: 20.364536 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%