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

• ChemBase ID: 99997
• Molecular Formular: C10H11BrF3NO2S
• Molecular Mass: 346.1640496
• Monoisotopic Mass: 344.96459626
• SMILES: O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C10H11BrF3NO2S/c1-2-3-15-18(16,17)9-5-7(10(12,13)14)4-8(11)6-9/h4-6,15H,2-3H2,1H3
• InChIKey: RASKGVJGSUZJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-propyl-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-propyl-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-propyl-5-(trifluoromethyl)benzenesulphonamide; 3-Bromo-5-(N-propylsulphamoyl)benzotrifluoride; 3-Bromo-N-propyl-5-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 951884-67-6
• MDL Number: MFCD09801014
• PubChem SID: 162086243
• PubChem CID: 26986224

CALCULATED PROPERTIES

• Acid pKa: 9.328409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.328827
• LogD (pH = 7.4): 3.3243763
• Log P: 3.3288841
• Molar Refractivity: 65.9817 cm^3
• Polarizability: 25.483013 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%