Home > Compound List > Compound details
77534-70-4 molecular structure
click picture or here to close

morpholin-4-ium trifluoromethanesulfonate

ChemBase ID: 12027
Molecular Formular: C5H10F3NO4S
Molecular Mass: 237.1974096
Monoisotopic Mass: 237.02826347
SMILES and InChIs

SMILES:
[O-]S(=O)(=O)C(F)(F)F.[NH2+]1CCOCC1
Canonical SMILES:
C1COCC[NH2+]1.[O-]S(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C4H9NO.CHF3O3S/c1-3-6-4-2-5-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7)
InChIKey:
OVXDLDSWRLLUJT-UHFFFAOYSA-N

Cite this record

CBID:12027 http://www.chembase.cn/molecule-12027.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
morpholin-4-ium trifluoromethanesulfonate
IUPAC Traditional name
morpholin-4-ium triflate
Synonyms
N-Morpholinium trifluoromethanesulfonate
Morpholin-4-ium triflate
Morpholin-4-ium trifluoromethanesulphonate
CAS Number
77534-70-4
MDL Number
MFCD03094347
PubChem SID
160975334
PubChem CID
2778513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4301212  H Acceptors
H Donor LogD (pH = 5.5) -1.2283616 
LogD (pH = 7.4) -1.2283617  Log P 1.1480371 
Molar Refractivity 15.8602 cm3 Polarizability 7.460577 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Flash Point
none°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle