2-[(benzenesulfonyl)methyl]pyrrolidine hydrochloride

• ChemBase ID: 38134
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: C1(CCCN1)CS(=O)(=O)c1ccccc1.Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)CC1CCCN1.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c13-15(14,9-10-5-4-8-12-10)11-6-2-1-3-7-11;/h1-3,6-7,10,12H,4-5,8-9H2;1H
• InChIKey: RUNOUZUEQXLUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzenesulfonyl)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-[(benzenesulfonyl)methyl]pyrrolidine hydrochloride
• Synonyms: 2-[(Phenylsulfonyl)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD12028438
• PubChem SID: 161001441
• PubChem CID: 46737058

CALCULATED PROPERTIES

• Acid pKa: 19.504238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0488832
• LogD (pH = 7.4): -0.737467
• Log P: 1.0669047
• Molar Refractivity: 59.5006 cm^3
• Polarizability: 24.46782 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false