2-bromo-5-fluoro-3-sulfamoylbenzoic acid

• ChemBase ID: 273042
• Molecular Formular: C7H5BrFNO4S
• Molecular Mass: 298.0863032
• Monoisotopic Mass: 296.91066887
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)F)Br)N
• Canonical SMILES: Fc1cc(C(=O)O)c(c(c1)S(=O)(=O)N)Br
• InChI: InChI=1S/C7H5BrFNO4S/c8-6-4(7(11)12)1-3(9)2-5(6)15(10,13)14/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: JDFJYXWGGZFNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-bromo-5-fluoro-3-sulfamoylbenzoic acid
• Synonyms: 2-bromo-5-fluoro-3-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD09050389
• PubChem SID: 164328952
• PubChem CID: 16777921

CALCULATED PROPERTIES

• Acid pKa: 2.5927005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6669735
• LogD (pH = 7.4): -2.394416
• Log P: 1.148314
• Molar Refractivity: 53.3113 cm^3
• Polarizability: 21.04257 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.438

Product Information

• Purity: 95%