3-chloro-6-ethoxy-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 279945
• Molecular Formular: C11H9ClO3S
• Molecular Mass: 256.70536
• Monoisotopic Mass: 255.99609283
• SMILES: c1(sc2c(c1Cl)ccc(c2)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C11H9ClO3S/c1-2-15-6-3-4-7-8(5-6)16-10(9(7)12)11(13)14/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: RDWCAUGKOBOPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-ethoxy-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-ethoxy-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-6-ethoxy-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445106
• PubChem SID: 164335855
• PubChem CID: 16228526

CALCULATED PROPERTIES

• Acid pKa: 3.2156997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.179942
• LogD (pH = 7.4): -1.6565325E-4
• Log P: 3.4424744
• Molar Refractivity: 62.455 cm^3
• Polarizability: 25.142006 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%