ethyl 4-phenylthiophene-2-carboxylate

• ChemBase ID: 811353
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: s1c(cc(c1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(c1)c1ccccc1
• InChI: InChI=1S/C13H12O2S/c1-2-15-13(14)12-8-11(9-16-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: GXFJAQMPHAMNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-phenylthiophene-2-carboxylate
• Synonyms: ETHYL 4-PHENYLTHIOPHENE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8936374
• LogD (pH = 7.4): 3.8936374
• Log P: 3.8936374
• Molar Refractivity: 64.858 cm^3
• Polarizability: 26.21569 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%