1-(4-methoxybenzenesulfonyl)pyrrolidine

• ChemBase ID: 299195
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H15NO3S/c1-15-10-4-6-11(7-5-10)16(13,14)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3
• InChIKey: LBMXZZFSJLBRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)pyrrolidine
• Synonyms: 1-(4-Methoxyphenylsulfonyl)pyrrolidine

Database IDs

• MDL Number: MFCD00783727
• PubChem SID: 180684726
• PubChem CID: 247207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2747549
• LogD (pH = 7.4): 1.2747549
• Log P: 1.2747549
• Molar Refractivity: 62.0135 cm^3
• Polarizability: 24.777735 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%