4-bromo-N-tert-butyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 290573
• Molecular Formular: C11H13BrF3NO2S
• Molecular Mass: 360.1906296
• Monoisotopic Mass: 358.98024632
• SMILES: O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)NC(C)(C)C
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H13BrF3NO2S/c1-10(2,3)16-19(17,18)7-4-5-9(12)8(6-7)11(13,14)15/h4-6,16H,1-3H3
• InChIKey: LOERVVBCAYSQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020253-06-8
• PubChem SID: 180676104
• PubChem CID: 46738716

CALCULATED PROPERTIES

• Acid pKa: 9.412615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5034664
• LogD (pH = 7.4): 3.499796
• Log P: 3.5035133
• Molar Refractivity: 70.5147 cm^3
• Polarizability: 27.261286 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%