4-bromo-N-propyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 291017
• Molecular Formular: C10H11BrF3NO2S
• Molecular Mass: 346.1640496
• Monoisotopic Mass: 344.96459626
• SMILES: O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C10H11BrF3NO2S/c1-2-5-15-18(16,17)7-3-4-9(11)8(6-7)10(12,13)14/h3-4,6,15H,2,5H2,1H3
• InChIKey: IXBYZTDECVPGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-propyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-propyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-propyl-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 1020253-00-2
• PubChem SID: 180676548
• PubChem CID: 46738746

CALCULATED PROPERTIES

• Acid pKa: 9.430631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.328839
• LogD (pH = 7.4): 3.325317
• Log P: 3.3288841
• Molar Refractivity: 65.9817 cm^3
• Polarizability: 25.484123 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%