2-fluoro-5-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 277273
• Molecular Formular: C10H7FN2O4S2
• Molecular Mass: 302.3019832
• Monoisotopic Mass: 301.98312693
• SMILES: S(=O)(=O)(Nc1nccs1)c1cc(C(=O)O)c(cc1)F
• Canonical SMILES: OC(=O)c1cc(ccc1F)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C10H7FN2O4S2/c11-8-2-1-6(5-7(8)9(14)15)19(16,17)13-10-12-3-4-18-10/h1-5H,(H,12,13)(H,14,15)
• InChIKey: XOMFKJWUTSOYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-fluoro-5-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid
• Synonyms: 2-fluoro-5-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12440803
• PubChem SID: 164333183
• PubChem CID: 28544581

CALCULATED PROPERTIES

• Acid pKa: 2.960973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91451997
• LogD (pH = 7.4): -2.4160676
• Log P: 1.6042387
• Molar Refractivity: 65.0445 cm^3
• Polarizability: 25.307508 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%