1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]pyrrolidine

• ChemBase ID: 100117
• Molecular Formular: C11H11BrF3NO2S
• Molecular Mass: 358.1747496
• Monoisotopic Mass: 356.96459626
• SMILES: N1(S(=O)(=O)c2cc(cc(c2)Br)C(F)(F)F)CCCC1
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H11BrF3NO2S/c12-9-5-8(11(13,14)15)6-10(7-9)19(17,18)16-3-1-2-4-16/h5-7H,1-4H2
• InChIKey: CQJNMANCWRRNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]pyrrolidine
• IUPAC Traditional name: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]pyrrolidine
• Synonyms: 1-{[3-Bromo-5-(trifluoromethyl)phenyl]sulphonyl}pyrrolidine; 3-Bromo-5-(pyrrolidin-1-ylsulphonyl)benzotrifluoride; 1-((3-Bromo-5-(trifluoromethyl)phenyl)sulfonyl)pyrrolidine

Database IDs

• CAS Number: 951884-59-6
• MDL Number: MFCD09801012
• PubChem SID: 162086420
• PubChem CID: 26986230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0790272
• LogD (pH = 7.4): 3.0790272
• Log P: 3.0790272
• Molar Refractivity: 69.1468 cm^3
• Polarizability: 26.586643 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%