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650-89-5 molecular structure
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4-trifluoromethanesulfonylbenzaldehyde

ChemBase ID: 179108
Molecular Formular: C8H5F3O3S
Molecular Mass: 238.1837096
Monoisotopic Mass: 237.99114968
SMILES and InChIs

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

Cite this record

CBID:179108 http://www.chembase.cn/molecule-179108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-trifluoromethanesulfonylbenzaldehyde
IUPAC Traditional name
4-trifluoromethanesulfonylbenzaldehyde
Synonyms
p-[(Trifluoromethyl)sulfonyl]benzaldehyde
4-(Trifluoromethylsulfonyl)benzaldehyde
CAS Number
650-89-5
PubChem SID
164235018
PubChem CID
4175593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791775 external link Add to cart
PubChem 4175593 external link
Data Source Data ID Price
TRC
T791775 external link Add to cart Please log in.
Data Source Data ID
PubChem 4175593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6344674  LogD (pH = 7.4) 2.6344674 
Log P 2.6344674  Molar Refractivity 46.4756 cm3
Polarizability 17.826887 Å3 Polar Surface Area 51.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
35-36°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791775 external link
An intermedoate of R-102557 and related dioxane-triazole derivatives, showed excellent in vivo activities against Candida, Aspergillus and Cryptococcus species.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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