5-(5-fluoro-2-methoxyphenyl)thiophene-2-carbaldehyde

• ChemBase ID: 811555
• Molecular Formular: C12H9FO2S
• Molecular Mass: 236.2620632
• Monoisotopic Mass: 236.03072875
• SMILES: s1c(ccc1c1c(ccc(c1)F)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1ccc(s1)C=O)F
• InChI: InChI=1S/C12H9FO2S/c1-15-11-4-2-8(13)6-10(11)12-5-3-9(7-14)16-12/h2-7H,1H3
• InChIKey: AORJVLHQNANGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-2-methoxyphenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(5-fluoro-2-methoxyphenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(5-FLUORO-2-METHOXYPHENYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2275918
• LogD (pH = 7.4): 3.2275918
• Log P: 3.2275918
• Molar Refractivity: 61.1318 cm^3
• Polarizability: 24.02712 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%