1-(5-bromo-2-methoxybenzenesulfonyl)pyrrolidine

• ChemBase ID: 92692
• Molecular Formular: C11H14BrNO3S
• Molecular Mass: 320.20276
• Monoisotopic Mass: 318.98777631
• SMILES: N1(CCCC1)S(=O)(=O)c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC1)Br
• InChI: InChI=1S/C11H14BrNO3S/c1-16-10-5-4-9(12)8-11(10)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: FPKQJHZVAVRUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methoxybenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(5-bromo-2-methoxybenzenesulfonyl)pyrrolidine
• Synonyms: 4-Bromo-2-(pyrrolidin-1-ylsulphonyl)anisole 95%

Database IDs

• CAS Number: 691381-10-9
• MDL Number: MFCD04091911
• PubChem SID: 162079390
• PubChem CID: 700232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0435076
• LogD (pH = 7.4): 2.0435076
• Log P: 2.0435076
• Molar Refractivity: 69.6363 cm^3
• Polarizability: 27.675184 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120°C

Safety Information

• Storage Warning: Irritant/Keep Cold