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

• ChemBase ID: 804927
• Molecular Formular: C8H7F3O3S
• Molecular Mass: 240.1995896
• Monoisotopic Mass: 240.00679974
• SMILES: s1c(c(cc1C(F)(F)F)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1OC)C(F)(F)F
• InChI: InChI=1S/C8H7F3O3S/c1-13-4-3-5(8(9,10)11)15-6(4)7(12)14-2/h3H,1-2H3
• InChIKey: BUFKPALRMRXESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7422209
• LogD (pH = 7.4): 2.7422209
• Log P: 2.7422209
• Molar Refractivity: 47.1942 cm^3
• Polarizability: 17.524223 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%