2-(2-fluoro-4-sulfamoylphenoxy)acetic acid

• ChemBase ID: 267235
• Molecular Formular: C8H8FNO5S
• Molecular Mass: 249.2162232
• Monoisotopic Mass: 249.01072158
• SMILES: S(=O)(=O)(c1cc(c(OCC(=O)O)cc1)F)N
• Canonical SMILES: OC(=O)COc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C8H8FNO5S/c9-6-3-5(16(10,13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)(H2,10,13,14)
• InChIKey: AOXZHSHGGNFIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-sulfamoylphenoxy)acetic acid
• IUPAC Traditional name: 2-fluoro-4-sulfamoylphenoxyacetic acid
• Synonyms: 2-(2-fluoro-4-sulfamoylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD11213059
• PubChem SID: 164323145
• PubChem CID: 43164453

CALCULATED PROPERTIES

• Acid pKa: 2.5324037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.820547
• LogD (pH = 7.4): -3.4696295
• Log P: 0.042290565
• Molar Refractivity: 50.9801 cm^3
• Polarizability: 20.493994 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.056

Product Information

• Purity: 95%