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479552-94-8 molecular structure
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1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate

ChemBase ID: 23842
Molecular Formular: C8H5F3N2O3S
Molecular Mass: 266.1971096
Monoisotopic Mass: 265.99729769
SMILES and InChIs

SMILES:
c1cnc2c(c1OS(=O)(=O)C(F)(F)F)cc[nH]2
Canonical SMILES:
O=S(=O)(C(F)(F)F)Oc1ccnc2c1cc[nH]2
InChI:
InChI=1S/C8H5F3N2O3S/c9-8(10,11)17(14,15)16-6-2-4-13-7-5(6)1-3-12-7/h1-4H,(H,12,13)
InChIKey:
LRYTVOHQGBBSAZ-UHFFFAOYSA-N

Cite this record

CBID:23842 http://www.chembase.cn/molecule-23842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
IUPAC Traditional name
1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
Synonyms
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
CAS Number
479552-94-8
MDL Number
MFCD09763669
PubChem SID
160987149
PubChem CID
22477395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22477395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.921225  H Acceptors
H Donor LogD (pH = 5.5) 2.3858469 
LogD (pH = 7.4) 2.4318814  Log P 2.4325078 
Molar Refractivity 50.124 cm3 Polarizability 20.296095 Å3
Polar Surface Area 72.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H5F3N2O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000954 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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