5-fluoro-2-sulfamoylbenzoic acid

• ChemBase ID: 242390
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: S(=O)(=O)(c1c(C(=O)O)cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C7H6FNO4S/c8-4-1-2-6(14(9,12)13)5(3-4)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: KRXIPZCRMSHLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578489
• PubChem SID: 164298300
• PubChem CID: 68677135

CALCULATED PROPERTIES

• Acid pKa: 1.8023869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9249601
• LogD (pH = 7.4): -3.1477094
• Log P: 0.37956142
• Molar Refractivity: 45.6885 cm^3
• Polarizability: 17.906935 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%