4-fluoro-3-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 255904
• Molecular Formular: C11H12FNO4S
• Molecular Mass: 273.2806832
• Monoisotopic Mass: 273.04710709
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCC1)F
• InChI: InChI=1S/C11H12FNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: OXKJLWGJCRQKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 4-fluoro-3-(pyrrolidin-1-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD02652975
• PubChem SID: 164311814
• PubChem CID: 4523155

CALCULATED PROPERTIES

• Acid pKa: 3.914859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3586653
• LogD (pH = 7.4): -1.9731401
• Log P: 1.2327111
• Molar Refractivity: 63.0229 cm^3
• Polarizability: 24.431202 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%