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

• ChemBase ID: 99990
• Molecular Formular: C13H17BrF3NO2S
• Molecular Mass: 388.2437896
• Monoisotopic Mass: 387.01154645
• SMILES: O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NCCCCCC
• Canonical SMILES: CCCCCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H17BrF3NO2S/c1-2-3-4-5-6-18-21(19,20)12-8-10(13(15,16)17)7-11(14)9-12/h7-9,18H,2-6H2,1H3
• InChIKey: LIMOBULHWCCRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 951884-63-2
• MDL Number: MFCD09801008
• PubChem SID: 162086236
• PubChem CID: 26986223

CALCULATED PROPERTIES

• Acid pKa: 9.328378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.662533
• LogD (pH = 7.4): 4.658082
• Log P: 4.66259
• Molar Refractivity: 79.7847 cm^3
• Polarizability: 30.831701 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%