1-benzylpyrrolidine-3-sulfonyl fluoride

• ChemBase ID: 261246
• Molecular Formular: C11H14FNO2S
• Molecular Mass: 243.2977632
• Monoisotopic Mass: 243.07292791
• SMILES: S(=O)(=O)(C1CN(CC1)Cc1ccccc1)F
• Canonical SMILES: FS(=O)(=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H14FNO2S/c12-16(14,15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: KCLJEZPHJZQPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-3-sulfonyl fluoride
• IUPAC Traditional name: 1-benzylpyrrolidine-3-sulfonyl fluoride
• Synonyms: 1-benzylpyrrolidine-3-sulfonyl fluoride

Database IDs

• MDL Number: MFCD12912830
• PubChem SID: 164317156
• PubChem CID: 45791749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6790579
• LogD (pH = 7.4): 1.4823456
• Log P: 1.5131314
• Molar Refractivity: 60.9141 cm^3
• Polarizability: 24.250988 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%