5-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxylic acid

• ChemBase ID: 801673
• Molecular Formular: C9H5FN2O2S
• Molecular Mass: 224.2116032
• Monoisotopic Mass: 224.00557663
• SMILES: s1c(nnc1c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)C(=O)O
• InChI: InChI=1S/C9H5FN2O2S/c10-6-3-1-5(2-4-6)7-11-12-8(15-7)9(13)14/h1-4H,(H,13,14)
• InChIKey: REUPNRSSQGDMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxylic acid
• Synonyms: 5-(4-FLUOROPHENYL)-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.8322918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6619391
• LogD (pH = 7.4): -1.5405482
• Log P: 1.9508919
• Molar Refractivity: 63.4406 cm^3
• Polarizability: 19.695162 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%