5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 275171
• Molecular Formular: C10H7F3O2S
• Molecular Mass: 248.2215896
• Monoisotopic Mass: 248.01188512
• SMILES: S1C(C(=O)O)Cc2c1ccc(C(F)(F)F)c2
• Canonical SMILES: OC(=O)C1Sc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-3,8H,4H2,(H,14,15)
• InChIKey: CPFGNEVYZBMYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839100
• PubChem SID: 164331081
• PubChem CID: 54593553

CALCULATED PROPERTIES

• Acid pKa: 3.5721996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9756403
• LogD (pH = 7.4): -0.45473436
• Log P: 2.8978057
• Molar Refractivity: 54.0777 cm^3
• Polarizability: 19.960367 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%