2-bromo-5-fluorobenzene-1-sulfonamide

• ChemBase ID: 275862
• Molecular Formular: C6H5BrFNO2S
• Molecular Mass: 254.0768032
• Monoisotopic Mass: 252.92083963
• SMILES: S(=O)(=O)(c1cc(ccc1Br)F)N
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N)Br
• InChI: InChI=1S/C6H5BrFNO2S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: AXMJXAXLTZWLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-5-fluorobenzenesulfonamide
• Synonyms: 2-bromo-5-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00730948
• PubChem SID: 164331772
• PubChem CID: 54593895

CALCULATED PROPERTIES

• Acid pKa: 8.38762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4902331
• LogD (pH = 7.4): 1.4532646
• Log P: 1.4907311
• Molar Refractivity: 46.0551 cm^3
• Polarizability: 18.478624 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%