4-fluoro-1-benzothiophene-7-carboxylic acid

• ChemBase ID: 246593
• Molecular Formular: C9H5FO2S
• Molecular Mass: 196.1982032
• Monoisotopic Mass: 195.99942862
• SMILES: c1(c2c(c(cc1)F)ccs2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1scc2)F
• InChI: InChI=1S/C9H5FO2S/c10-7-2-1-6(9(11)12)8-5(7)3-4-13-8/h1-4H,(H,11,12)
• InChIKey: SOPRMFWHAPJXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-benzothiophene-7-carboxylic acid
• IUPAC Traditional name: 4-fluoro-1-benzothiophene-7-carboxylic acid
• Synonyms: 4-fluoro-1-benzothiophene-7-carboxylic acid

Database IDs

• MDL Number: MFCD20657696
• PubChem SID: 164302503
• PubChem CID: 22666361

CALCULATED PROPERTIES

• Acid pKa: 3.1016114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28041774
• LogD (pH = 7.4): -0.81165653
• Log P: 2.6495554
• Molar Refractivity: 46.8707 cm^3
• Polarizability: 18.532476 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%