2-ethoxy-4-formylphenyl thiophene-2-carboxylate

• ChemBase ID: 26151
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: C(=O)(c1sccc1)Oc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C14H12O4S/c1-2-17-12-8-10(9-15)5-6-11(12)18-14(16)13-4-3-7-19-13/h3-9H,2H2,1H3
• InChIKey: XWUSMUFRTPJYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl thiophene-2-carboxylate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl thiophene-2-carboxylate
• Synonyms: 2-Ethoxy-4-formylphenyl thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02067995
• PubChem SID: 160989458
• PubChem CID: 3590469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4592016
• LogD (pH = 7.4): 3.4592016
• Log P: 3.4592016
• Molar Refractivity: 72.5466 cm^3
• Polarizability: 27.450104 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false