Home > Compound List > Compound details
129922-33-4 molecular structure
click picture or here to close

8-(trifluoromethyl)-8-selenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate

ChemBase ID: 97476
Molecular Formular: C14H8F6O3SSe
Molecular Mass: 449.2269392
Monoisotopic Mass: 449.92635544
SMILES and InChIs

SMILES:
S(=O)(=O)(C(F)(F)F)[O-].[Se+]1(c2c(cccc2)c2c1cccc2)C(F)(F)F
Canonical SMILES:
[O-]S(=O)(=O)C(F)(F)F.FC([Se+]1c2ccccc2c2c1cccc2)(F)F
InChI:
InChI=1S/C13H8F3Se.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKey:
JBCKNNSFQMKYGM-UHFFFAOYSA-M

Cite this record

CBID:97476 http://www.chembase.cn/molecule-97476.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(trifluoromethyl)-8-selenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate
IUPAC Traditional name
8-(trifluoromethyl)-8-selenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium triflate
Synonyms
Se-(Trifluoromethyl)dibenzoselenophenium trifluoromethanesulphonate
CAS Number
129922-33-4
MDL Number
MFCD00236134
PubChem SID
162084083
PubChem CID
2777495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC4604 external link Add to cart Please log in.
Data Source Data ID
PubChem 2777495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6553  LogD (pH = 7.4) 4.6553 
Log P 4.6553  Molar Refractivity 68.9174 cm3
Polarizability 21.758074 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
170-172°C expand Show data source
Storage Warning
Irritant 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