4-fluoro-3-sulfamoylbenzoic acid

• ChemBase ID: 30100
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N)F
• InChI: InChI=1S/C7H6FNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: NGBMRUQCUCRKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-sulfamoylbenzoic acid
• Synonyms: 4-Fluoro-3-sulfamoyl-benzoic acid; 3-(aminosulfonyl)-4-fluorobenzoic acid; 4-fluoro-3-sulfamoylbenzoic acid

Database IDs

• CAS Number: 1535-45-1
• MDL Number: MFCD01197510
• PubChem SID: 160993407
• PubChem CID: 684842

CALCULATED PROPERTIES

• Acid pKa: 3.9167626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2101622
• LogD (pH = 7.4): -2.840932
• Log P: 0.37956142
• Molar Refractivity: 45.6885 cm^3
• Polarizability: 17.904491 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.618

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%