1-(4-fluorobenzenesulfonyl)pyrrolidine

• ChemBase ID: 96807
• Molecular Formular: C10H12FNO2S
• Molecular Mass: 229.2711832
• Monoisotopic Mass: 229.05727785
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H12FNO2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h3-6H,1-2,7-8H2
• InChIKey: BLFZDHIRHPQTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)pyrrolidine
• Synonyms: 1-[(4-Fluorophenyl)sulphonyl]pyrrolidine; 1-[(4-fluorophenyl)sulfonyl]pyrrolidine

Database IDs

• CAS Number: 157187-14-9
• MDL Number: MFCD00783756
• PubChem SID: 162083453
• PubChem CID: 796578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5751281
• LogD (pH = 7.4): 1.5751281
• Log P: 1.5751281
• Molar Refractivity: 55.7667 cm^3
• Polarizability: 21.967638 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%