1-(benzenesulfonyl)pyrrolidine

• ChemBase ID: 90174
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: N1(CCCC1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCCC1
• InChI: InChI=1S/C10H13NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
• InChIKey: DSWRVRWIXRRDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrolidine
• Synonyms: (Pyrrolidin-1-yl)(phenyl)sulphone; 1-(Phenylsulphonyl)pyrrolidine

Database IDs

• CAS Number: 5033-22-7
• MDL Number: MFCD01055979
• PubChem SID: 162077014
• PubChem CID: 246138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4324262
• LogD (pH = 7.4): 1.4324262
• Log P: 1.4324262
• Molar Refractivity: 55.5503 cm^3
• Polarizability: 22.242247 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C
• Boiling Point: 92-96°C/0.04mm
• Density: 1.2077
• Refractive Index: 1.5460

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold