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156241-41-7 molecular structure
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1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate

ChemBase ID: 8891
Molecular Formular: C4HF9O3S
Molecular Mass: 300.0995688
Monoisotopic Mass: 299.95026887
SMILES and InChIs

SMILES:
O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
Canonical SMILES:
FC(C(C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F
InChI:
InChI=1S/C4HF9O3S/c5-2(6,7)1(3(8,9)10)16-17(14,15)4(11,12)13/h1H
InChIKey:
NRHQWNHARTXNOE-UHFFFAOYSA-N

Cite this record

CBID:8891 http://www.chembase.cn/molecule-8891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
IUPAC Traditional name
1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
Synonyms
Hexafluoroisopropyl trifluoromethanesulfonate
1,1,1,3,3,3-Hexafluoroprop-2-yl trifluoromethanesulphonate
1,1,1,3,3,3-Hexafluoroprop-2-yl triflate
2H-Perfluoroprop-2-yl trifluoromethanesulphonate 97%
CAS Number
156241-41-7
MDL Number
MFCD02093340
PubChem SID
160972198
PubChem CID
2775011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.893479  H Acceptors
H Donor LogD (pH = 5.5) 3.4959574 
LogD (pH = 7.4) 3.4959574  Log P 3.4959574 
Molar Refractivity 32.0346 cm3 Polarizability 13.465172 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
77-78°C expand Show data source
Flash Point
none°C expand Show data source
Density
1.67 expand Show data source
Storage Warning
TOXIC, CORROSIVE expand Show data source
Toxic/Corrosive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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