chempirical

2,2,2-Trifluoroethyl perfluorobutylsulfonate

C6H2F12O3SCAS 79963-95-4382.12 g/mol

Open in Covalent MOL file
FFFOSOOFFFFFFFFF
Alkyl halideSulfonate ester

Properties

Molecular formula
C6H2F12O3S
Molar mass
382.12 g/mol
Exact mass
381.9533 Da
logP
3.32Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
79963-95-4
SMILES
C(C(F)(F)F)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChIKey
KJGYBFLEIPDFNQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2,2,2-Trifluoroethyl perfluorobutylsulfonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nonafluorobutanesulfonic acid anhydride36913-91-461 % similar 2,2,2-Trifluoroethyl trifluoromethanesulfonate6226-25-153 % similar 2,2,2-Trifluoroethyl trichloromethanesulfonate23199-56-650 % similar Perfluorobutanesulfonyl fluoride375-72-444 % similar 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride2991-84-643 % similar Perfluorooctanesulfonyl fluoride307-35-743 % similar Perfluorobutanesulfonic acid375-73-543 % similar 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-hexanesulfonyl fluoride423-50-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook