1-(4-bromo-3-methylbenzenesulfonyl)pyrrolidine

• ChemBase ID: 290554
• Molecular Formular: C11H14BrNO2S
• Molecular Mass: 304.20336
• Monoisotopic Mass: 302.99286169
• SMILES: O=S(=O)(N1CCCC1)c1ccc(Br)c(C)c1
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H14BrNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: NHHZGIJTXHOEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-methylbenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-bromo-3-methylbenzenesulfonyl)pyrrolidine
• Synonyms: 1-((4-Bromo-3-methylphenyl)sulfonyl)pyrrolidine

Database IDs

• CAS Number: 852026-79-0
• PubChem SID: 180676085
• PubChem CID: 4885054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7146
• LogD (pH = 7.4): 2.7146
• Log P: 2.7146
• Molar Refractivity: 68.2143 cm^3
• Polarizability: 26.855347 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%