3-bromo-N-butyl-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 290524
• Molecular Formular: C11H13BrF3NO2S
• Molecular Mass: 360.1906296
• Monoisotopic Mass: 358.98024632
• SMILES: O=S(=O)(c1cc(C(F)(F)F)cc(Br)c1)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13BrF3NO2S/c1-2-3-4-16-19(17,18)10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3
• InChIKey: IJPATHMDDIDFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-butyl-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-butyl-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-butyl-5-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 1020252-83-8
• PubChem SID: 180676055
• PubChem CID: 46738699

CALCULATED PROPERTIES

• Acid pKa: 9.328378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7733955
• LogD (pH = 7.4): 3.7689447
• Log P: 3.7734528
• Molar Refractivity: 70.5827 cm^3
• Polarizability: 27.260208 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%