2,6-difluoro-3-sulfamoylbenzoic acid

• ChemBase ID: 265541
• Molecular Formular: C7H5F2NO4S
• Molecular Mass: 237.1807064
• Monoisotopic Mass: 236.99073509
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)F)F)N
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)S(=O)(=O)N
• InChI: InChI=1S/C7H5F2NO4S/c8-3-1-2-4(15(10,13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: DOICEDZDWRQKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-sulfamoylbenzoic acid
• Synonyms: 2,6-difluoro-3-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD09048419
• PubChem SID: 164321451
• PubChem CID: 16775984

CALCULATED PROPERTIES

• Acid pKa: 2.2006578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.576734
• LogD (pH = 7.4): -3.0364254
• Log P: 0.52226335
• Molar Refractivity: 45.9049 cm^3
• Polarizability: 17.799665 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.148

Product Information

• Purity: 95%