3-formylphenyl thiophene-2-carboxylate

• ChemBase ID: 26112
• Molecular Formular: C12H8O3S
• Molecular Mass: 232.25512
• Monoisotopic Mass: 232.01941512
• SMILES: C(=O)(c1sccc1)Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1cccs1
• InChI: InChI=1S/C12H8O3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-8H
• InChIKey: MRHAYCPNBNXLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl thiophene-2-carboxylate
• IUPAC Traditional name: 3-formylphenyl thiophene-2-carboxylate
• Synonyms: 3-Formylphenyl thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02647144
• PubChem SID: 160989419
• PubChem CID: 4300142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2600648
• LogD (pH = 7.4): 3.2600648
• Log P: 3.2600648
• Molar Refractivity: 61.3348 cm^3
• Polarizability: 23.073866 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false