4-bromo-5-fluoro-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 247413
• Molecular Formular: C7H7BrFNO3S
• Molecular Mass: 284.1027832
• Monoisotopic Mass: 282.93140431
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)Br)F)N
• Canonical SMILES: COc1cc(Br)c(cc1S(=O)(=O)N)F
• InChI: InChI=1S/C7H7BrFNO3S/c1-13-6-2-4(8)5(9)3-7(6)14(10,11)12/h2-3H,1H3,(H2,10,11,12)
• InChIKey: UITQIHIBKMBBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-5-fluoro-2-methoxybenzenesulfonamide
• Synonyms: 4-bromo-5-fluoro-2-methoxybenzene-1-sulfonamide

Database IDs

• PubChem SID: 164303323
• PubChem CID: 71758217

CALCULATED PROPERTIES

• Acid pKa: 8.293494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3324414
• LogD (pH = 7.4): 1.287114
• Log P: 1.3330599
• Molar Refractivity: 52.5183 cm^3
• Polarizability: 21.044807 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%