methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase ID: 811314
• Molecular Formular: C7H5F3O3S
• Molecular Mass: 226.1730096
• Monoisotopic Mass: 225.99114968
• SMILES: s1c(c(cc1C(F)(F)F)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3
• InChIKey: FUICUPYQNGFYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
• Synonyms: METHYL 3-HYDROXY-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLATE

Database IDs

• CAS Number: 157162-16-8

CALCULATED PROPERTIES

• Acid pKa: 7.9718213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2449274
• LogD (pH = 7.4): 3.1482167
• Log P: 3.2463267
• Molar Refractivity: 42.7119 cm^3
• Polarizability: 15.706101 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%