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

• ChemBase ID: 801663
• Molecular Formular: C4HF3N2O2S
• Molecular Mass: 198.1231496
• Monoisotopic Mass: 197.97108294
• SMILES: s1c(nnc1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O2S/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
• InChIKey: SFBQYVLKYKXYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.7734842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6250294
• LogD (pH = 7.4): -2.4572513
• Log P: 1.0388131
• Molar Refractivity: 33.5735 cm^3
• Polarizability: 11.6713 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%