5-fluoro-2-methanesulfonylbenzaldehyde

• ChemBase ID: 12271
• Molecular Formular: C8H7FO3S
• Molecular Mass: 202.2027832
• Monoisotopic Mass: 202.0099933
• SMILES: C(=O)c1c(ccc(c1)F)S(=O)(=O)C
• Canonical SMILES: O=Cc1cc(F)ccc1S(=O)(=O)C
• InChI: InChI=1S/C8H7FO3S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
• InChIKey: RNTFMXNEDDIEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 5-fluoro-2-methanesulfonylbenzaldehyde
• Synonyms: 5-Fluoro-2-(methylsulfonyl)benzaldehyde; 5-Fluoro-2-(methylsulphonyl)benzaldehyde

Database IDs

• CAS Number: 849035-71-8
• MDL Number: MFCD04037936
• PubChem SID: 160975578
• PubChem CID: 2782724

CALCULATED PROPERTIES

• Acid pKa: 19.634565
• 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: 18.00208 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false