1-[2-(benzenesulfonyl)ethyl]pyrrolidine

• ChemBase ID: 82306
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: S(=O)(=O)(c1ccccc1)CCN1CCCC1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C12H17NO2S/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
• InChIKey: XPTVKCLAOTZHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzenesulfonyl)ethyl]pyrrolidine
• IUPAC Traditional name: 1-[2-(benzenesulfonyl)ethyl]pyrrolidine
• Synonyms: 1-[2-(phenylsulphonyl)ethyl]pyrrolidine

Database IDs

• MDL Number: MFCD00122717
• PubChem SID: 162069425
• PubChem CID: 2778353

CALCULATED PROPERTIES

• Acid pKa: 19.20952
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11171009
• LogD (pH = 7.4): 1.3010831
• Log P: 1.3901856
• Molar Refractivity: 65.1251 cm^3
• Polarizability: 26.308588 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true