4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 249576
• Molecular Formular: C11H9FO3S
• Molecular Mass: 240.2507632
• Monoisotopic Mass: 240.02564337
• SMILES: c1(c(sc2c1c(F)ccc2)C(=O)O)COC
• Canonical SMILES: COCc1c(sc2c1c(F)ccc2)C(=O)O
• InChI: InChI=1S/C11H9FO3S/c1-15-5-6-9-7(12)3-2-4-8(9)16-10(6)11(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: CDOZCHNGLKPZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06655917
• PubChem SID: 164305486
• PubChem CID: 4962499

CALCULATED PROPERTIES

• Acid pKa: 3.2933555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46861276
• LogD (pH = 7.4): -0.769728
• Log P: 2.6577716
• Molar Refractivity: 58.2219 cm^3
• Polarizability: 22.93885 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%