4-methyl-5-(trifluoromethyl)thiophene-2-carboxylic acid

• ChemBase ID: 801555
• Molecular Formular: C7H5F3O2S
• Molecular Mass: 210.1736096
• Monoisotopic Mass: 209.99623506
• SMILES: s1c(cc(c1C(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H5F3O2S/c1-3-2-4(6(11)12)13-5(3)7(8,9)10/h2H,1H3,(H,11,12)
• InChIKey: NDFIKRVZMNQERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
• Synonyms: 4-METHYL-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.3536252
• Log P: 3.0674193
• Molar Refractivity: 41.0031 cm^3
• Polarizability: 14.693325 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.323373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90676767

PROPERTIES

Product Information

• Purity: 98%