3-(benzenesulfonyl)pyrrolidine hydrochloride

• ChemBase ID: 76184
• Molecular Formular: C10H14ClNO2S
• Molecular Mass: 247.74166
• Monoisotopic Mass: 247.04337737
• SMILES: N1CCC(C1)S(=O)(=O)c1ccccc1.Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)C1CNCC1.Cl
• InChI: InChI=1S/C10H13NO2S.ClH/c12-14(13,10-6-7-11-8-10)9-4-2-1-3-5-9;/h1-5,10-11H,6-8H2;1H
• InChIKey: MUMXFWPSGKJXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445575
• PubChem SID: 162041092
• PubChem CID: 44118718

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

Safety Information

• Storage Warning: Irritant