4-trifluoromethanesulfonylbenzaldehyde

• ChemBase ID: 179108
• Molecular Formular: C8H5F3O3S
• Molecular Mass: 238.1837096
• Monoisotopic Mass: 237.99114968
• SMILES: c1c(ccc(c1)S(=O)(=O)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O3S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-5H
• InChIKey: PQZFIZUQWVOSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-trifluoromethanesulfonylbenzaldehyde
• IUPAC Traditional name: 4-trifluoromethanesulfonylbenzaldehyde
• Synonyms: p-[(Trifluoromethyl)sulfonyl]benzaldehyde; 4-(Trifluoromethylsulfonyl)benzaldehyde

Database IDs

• CAS Number: 650-89-5
• PubChem SID: 164235018
• PubChem CID: 4175593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6344674
• LogD (pH = 7.4): 2.6344674
• Log P: 2.6344674
• Molar Refractivity: 46.4756 cm^3
• Polarizability: 17.826887 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid
• Melting Point: 35-36°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T791775

An intermedoate of R-102557 and related dioxane-triazole derivatives, showed excellent in vivo activities against Candida, Aspergillus and Cryptococcus species.

REFERENCES

• Trzaskos, J., et al.: J. Biol. Chem., 259, 13402 (1984)
• Cheng, C., et al.: J. Med. Chem., 35, 2243 (1984)
• Georgopapadakou, N., et al.: Antimicrob. Agents Chemother., 40, 279 (1984)