5-(ethoxycarbonyl)thiophene-2-carboxylic acid

• ChemBase ID: 309735
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: s1c(ccc1C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C8H8O4S/c1-2-12-8(11)6-4-3-5(13-6)7(9)10/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: ZHVNYGKUJXZNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)thiophene-2-carboxylic acid
• Synonyms: 5-(ethoxycarbonyl)-2-thiophenecarboxylic acid

Database IDs

• CAS Number: 156910-49-5
• MDL Number: MFCD09750017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17148745
• LogD (pH = 7.4): -1.3951344
• Log P: 2.0364344
• Molar Refractivity: 46.7621 cm^3
• Polarizability: 17.782276 Å^3
• Polar Surface Area: 63.6 Å^2