4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 249465
• Molecular Formular: C10H7FO2S
• Molecular Mass: 210.2247832
• Monoisotopic Mass: 210.01507868
• SMILES: c1(c(c2c(s1)cccc2F)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(F)ccc2
• InChI: InChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: SLKHVQZFOWEYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06655826
• PubChem SID: 164305375
• PubChem CID: 4962406

CALCULATED PROPERTIES

• Acid pKa: 3.1708603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99079895
• LogD (pH = 7.4): -0.15501264
• Log P: 3.2954164
• Molar Refractivity: 51.696 cm^3
• Polarizability: 20.297075 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): 3.406

Product Information

• Purity: 95%