2-(4-fluorobenzenesulfonyl)propanoic acid

• ChemBase ID: 260343
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: S(=O)(=O)(C(C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C9H9FO4S/c1-6(9(11)12)15(13,14)8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
• InChIKey: MONMTZLCRRBKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)propanoic acid
• Synonyms: 2-[(4-fluorobenzene)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD10024513
• PubChem SID: 164316253
• PubChem CID: 43120489

CALCULATED PROPERTIES

• Acid pKa: 2.8359313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1499319
• LogD (pH = 7.4): -2.0315495
• Log P: 1.4595715
• Molar Refractivity: 50.6075 cm^3
• Polarizability: 20.362234 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.243

Product Information

• Purity: 95%