5-(3,4-dimethoxyphenyl)thiophene-2-carbaldehyde

• ChemBase ID: 811560
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: s1c(ccc1c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: COc1cc(ccc1OC)c1ccc(s1)C=O
• InChI: InChI=1S/C13H12O3S/c1-15-11-5-3-9(7-12(11)16-2)13-6-4-10(8-14)17-13/h3-8H,1-2H3
• InChIKey: RYWMFBDNTBDBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3,4-DIMETHOXYPHENYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9272184
• LogD (pH = 7.4): 2.9272184
• Log P: 2.9272184
• Molar Refractivity: 67.3786 cm^3
• Polarizability: 26.87358 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%