3-fluoro-4-methanesulfonylbenzaldehyde

• ChemBase ID: 98890
• Molecular Formular: C8H7FO3S
• Molecular Mass: 202.2027832
• Monoisotopic Mass: 202.0099933
• SMILES: O=Cc1cc(c(cc1)S(=O)(=O)C)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)S(=O)(=O)C
• InChI: InChI=1S/C8H7FO3S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
• InChIKey: ATFKDQOGYYWXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 3-fluoro-4-methanesulfonylbenzaldehyde
• Synonyms: 2-Fluoro-4-formyl-1-(methylsulphonyl)benzene; 3-Fluoro-4-(methylsulphonyl)benzaldehyde 97%

Database IDs

• PubChem SID: 162105191
• PubChem CID: 21251732

CALCULATED PROPERTIES

• Acid pKa: 19.525686
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66875863
• LogD (pH = 7.4): 0.66875863
• Log P: 0.66875863
• Molar Refractivity: 46.862 cm^3
• Polarizability: 18.001318 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-123°C

Safety Information

• Storage Warning: Irritant