4-fluoro-3-methanesulfonylbenzaldehyde

• ChemBase ID: 94953
• Molecular Formular: C8H7FO3S
• Molecular Mass: 202.2027832
• Monoisotopic Mass: 202.0099933
• SMILES: S(=O)(=O)(c1c(ccc(c1)C=O)F)C
• Canonical SMILES: O=Cc1ccc(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C8H7FO3S/c1-13(11,12)8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
• InChIKey: FDMWHGMGGVHVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 4-fluoro-3-methanesulfonylbenzaldehyde
• Synonyms: 4-Fluoro-3-(methylsulphonyl)benzaldehyde

Database IDs

• MDL Number: MFCD08458083
• PubChem SID: 162081605
• PubChem CID: 21652972

CALCULATED PROPERTIES

• Acid pKa: 19.534992
• 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: 18.000238 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true