3-fluoro-4-sulfamoylbenzoic acid

• ChemBase ID: 285851
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)F)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C7H6FNO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: VVFLFTAOLYCDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-sulfamoylbenzoic acid
• IUPAC Traditional name: 3-fluoro-4-sulfamoylbenzoic acid
• Synonyms: 3-fluoro-4-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD21602650
• PubChem SID: 180671382
• PubChem CID: 11252958

CALCULATED PROPERTIES

• Acid pKa: 3.2626517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8387761
• LogD (pH = 7.4): -3.0649295
• Log P: 0.37956142
• Molar Refractivity: 45.6885 cm^3
• Polarizability: 17.90567 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%