1-(4-bromobenzenesulfonyl)pyrrolidine

• ChemBase ID: 89964
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCCC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H12BrNO2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h3-6H,1-2,7-8H2
• InChIKey: JMOJWOSNSJXQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)pyrrolidine
• Synonyms: 1-(4-BROMOPHENYLSULFONYL)PYRROLIDINE; 4-Bromo-N-pyrrolidin-1-ylbenzenesulphonamide 98%

Database IDs

• CAS Number: 136350-52-2
• MDL Number: MFCD00584577
• PubChem SID: 162076819
• PubChem CID: 738618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2011788
• LogD (pH = 7.4): 2.2011788
• Log P: 2.2011788
• Molar Refractivity: 63.1731 cm^3
• Polarizability: 25.110601 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%