Triphenylsulfonium nonafluorobutanesulfonate

C22H15F9O3S2CAS 144317-44-2562.46 g/mol

Open in Covalent MOL file
OSOO−FFFFFFFFFS+
Alkyl halideSulfonic acid

Properties

Molecular formula
C22H15F9O3S2
Molar mass
562.46 g/mol
Exact mass
562.0319 Da
logP
6.74Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 94 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
144317-44-2
SMILES
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIKey
VLLPVDKADBYKLM-UHFFFAOYSA-M
InChI
InChI=1S/C18H15S.C4HF9O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q+1;/p-1

Weigh it out

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

Names and synonyms

13 names · show all
  • Sulfonium, triphenyl-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
  • Sulfonium, triphenyl-, salt with 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid (1:1)
  • 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, ion(1-), triphenylsulfonium
  • Triphenylsulfonium nonaflate
  • Triphenylsulfonium perfluorobutanesulfonate
  • Triphenylsulfonium nonafluoro-n-butanesulfonate
  • Triphenylsulfonium perfluoro-1-butanesulfonate
  • WPAG 505
  • TPS-Nf
  • Triphenylsulfonium nonafluoro-1-butanesulfonate
  • TPS 109
  • TPS-PFBS
  • Triphenylsulfonium perfluoro-1-butanesufonate

Work with Triphenylsulfonium nonafluorobutanesulfonate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Perfluorobutanesulfonic acid375-73-5Free acid Potassium perfluorobutanesulfonate29420-49-3Salt Triphenylsulfonium triflate66003-78-9Salt Lithium nonafluorobutanesulfonate131651-65-5Salt Triphenylsulfonium chloride4270-70-6Salt

Similar compounds

Potassium perfluorooctanesulfonate2795-39-358 % similar Potassium perfluorohexanesulfonate3871-99-658 % similar Tetraethylammonium perfluorooctanesulfonate56773-42-350 % similar (4-Methoxyphenyl)diphenylsulfonium triflate116808-67-448 % similar (Perfluoro-N-octyl)phenyliodonium trifluoromethanesulfonate77758-89-547 % similar (Perfluoro-N-propyl)phenyliodonium trifluoromethanesulfonate77758-79-346 % similar Diphenyl-(trifluoromethyl)-sulfonium trifluoromethanesulfonate147531-11-145 % similar 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride2991-84-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook