3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid

• ChemBase ID: 261693
• Molecular Formular: C8H3F3O2S2
• Molecular Mass: 252.2334296
• Monoisotopic Mass: 251.952656
• SMILES: c1(c(sc2c1scc2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc2c(c1C(F)(F)F)scc2
• InChI: InChI=1S/C8H3F3O2S2/c9-8(10,11)4-5-3(1-2-14-5)15-6(4)7(12)13/h1-2H,(H,12,13)
• InChIKey: LHUIOKSVKKVJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
• Synonyms: 3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12912955
• PubChem SID: 164317603
• PubChem CID: 45791869

CALCULATED PROPERTIES

• Acid pKa: 3.1937401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1205184
• LogD (pH = 7.4): -0.042848077
• Log P: 3.4036894
• Molar Refractivity: 49.302 cm^3
• Polarizability: 18.962566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.11

Product Information

• Purity: 95%