3-(benzenesulfonyl)pyrrolidine

• ChemBase ID: 799563
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: N1CC(CC1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)C1CNCC1
• InChI: InChI=1S/C10H13NO2S/c12-14(13,10-6-7-11-8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• InChIKey: LHGKEGUGTRSIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 3-(benzenesulfonyl)pyrrolidine
• Synonyms: 3-(phenylsulfonyl)pyrrolidine

Database IDs

• CAS Number: 101769-04-4

CALCULATED PROPERTIES

• Acid pKa: 19.336721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.376668
• LogD (pH = 7.4): -0.9766696
• Log P: 0.70173126
• Molar Refractivity: 54.9798 cm^3
• Polarizability: 22.62782 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%