6-fluoro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 249508
• Molecular Formular: C9H5FO2S
• Molecular Mass: 196.1982032
• Monoisotopic Mass: 195.99942862
• SMILES: c1(sc2c(c1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)sc(c2)C(=O)O
• InChI: InChI=1S/C9H5FO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
• InChIKey: KAIFCLLXRYSWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-fluoro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06655861
• PubChem SID: 164305418
• PubChem CID: 4962439

CALCULATED PROPERTIES

• Acid pKa: 3.324359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62228066
• LogD (pH = 7.4): -0.63883173
• Log P: 2.7819948
• Molar Refractivity: 46.6548 cm^3
• Polarizability: 18.544472 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 3.207

Product Information

• Purity: 95%