methyl 2-bromo-4-fluoro-5-sulfamoylbenzoate

• ChemBase ID: 275458
• Molecular Formular: C8H7BrFNO4S
• Molecular Mass: 312.1128832
• Monoisotopic Mass: 310.92631893
• SMILES: S(=O)(=O)(c1cc(c(cc1F)Br)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cc(c(cc1Br)F)S(=O)(=O)N
• InChI: InChI=1S/C8H7BrFNO4S/c1-15-8(12)4-2-7(16(11,13)14)6(10)3-5(4)9/h2-3H,1H3,(H2,11,13,14)
• InChIKey: VREZQBBEYJUJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-fluoro-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2-bromo-4-fluoro-5-sulfamoylbenzoate
• Synonyms: methyl 2-bromo-4-fluoro-5-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD18897523
• PubChem SID: 164331368
• PubChem CID: 54593690

CALCULATED PROPERTIES

• Acid pKa: 7.8586144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4925272
• LogD (pH = 7.4): 1.3814629
• Log P: 1.4942081
• Molar Refractivity: 58.0804 cm^3
• Polarizability: 23.02404 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%