2-[5-(trifluoromethyl)thiophen-2-yl]acetic acid

• ChemBase ID: 801562
• Molecular Formular: C7H5F3O2S
• Molecular Mass: 210.1736096
• Monoisotopic Mass: 209.99623506
• SMILES: C(C(=O)O)c1sc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-4(13-5)3-6(11)12/h1-2H,3H2,(H,11,12)
• InChIKey: WAVWSWZYJBLHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(trifluoromethyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(TRIFLUOROMETHYL)THIEN-2-YL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8331604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8639884
• LogD (pH = 7.4): -0.7126761
• Log P: 2.5341635
• Molar Refractivity: 40.0133 cm^3
• Polarizability: 14.765658 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%