2-bromo-5-fluoro-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 275863
• Molecular Formular: C8H9BrFNO2S
• Molecular Mass: 282.1299632
• Monoisotopic Mass: 280.95213975
• SMILES: S(=O)(=O)(c1cc(ccc1Br)F)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1cc(F)ccc1Br)C
• InChI: InChI=1S/C8H9BrFNO2S/c1-11(2)14(12,13)8-5-6(10)3-4-7(8)9/h3-5H,1-2H3
• InChIKey: YVNHBCFJVGKWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-5-fluoro-N,N-dimethylbenzenesulfonamide
• Synonyms: 2-bromo-5-fluoro-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD19381970
• PubChem SID: 164331773
• PubChem CID: 54593896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9380833
• LogD (pH = 7.4): 1.9380833
• Log P: 1.9380833
• Molar Refractivity: 55.8485 cm^3
• Polarizability: 22.04595 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%