3-(4-methylbenzenesulfonyl)pyrrolidine hydrochloride

• ChemBase ID: 76423
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: S(=O)(=O)(C1CCNC1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)C1CNCC1.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c1-9-2-4-10(5-3-9)15(13,14)11-6-7-12-8-11;/h2-5,11-12H,6-8H2,1H3;1H
• InChIKey: KVVYDFUAHPEACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-methylbenzenesulfonyl)pyrrolidine hydrochloride
• Synonyms: 3-(4-methylphenylsulphonyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD04117767
• PubChem SID: 162041328
• PubChem CID: 17749891

CALCULATED PROPERTIES

• Acid pKa: 19.354345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8670307
• LogD (pH = 7.4): -0.47484726
• Log P: 1.2151526
• Molar Refractivity: 60.021 cm^3
• Polarizability: 24.391142 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true