chempirical

3-(Trifluoromethyl)-3,4,4-trifluoro-1-oxa-2-thiacyclobutane 2,2-dioxide

C3F6O3SCAS 773-15-9230.08 g/mol

Open in Covalent MOL file
OSOOFFFFFF
Alkyl halideSulfonate ester

Properties

Molecular formula
C3F6O3S
Molar mass
230.08 g/mol
Exact mass
229.9472 Da
Density
1.667 g/mL (at 20 °C)
Boiling point
42–43 °C
logP
1.17Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
773-15-9
SMILES
O=S1(=O)OC(F)(F)C1(F)C(F)(F)F
InChIKey
NRSBEUZIEWSRKT-UHFFFAOYSA-N
InChI
InChI=1S/C3F6O3S/c4-1(2(5,6)7)3(8,9)12-13(1,10)11

Weigh it out

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

Names and synonyms

6 names
  • 1,2-Oxathietane, 3,4,4-trifluoro-3-(trifluoromethyl)-, 2,2-dioxide
  • 2-Propanesulfonic acid, 1,1,1,2,3,3-hexafluoro-3-hydroxy-, β-sultone
  • 3,4,4-Trifluoro-3-(trifluoromethyl)-1,2-oxathietane 2,2-dioxide
  • 1,2,2-Trifluoro-2-hydroxy-1-(trifluoromethyl)ethanesulfonic acid sultone
  • 3,4,4-Trifluoro-3-(trifluoromethyl)oxathietane 2,2-dioxide
  • 3,4,4-Trifluoro-3-(trifluoromethyl)-1,2λ6-oxathietane-2,2-dione

Work with 3-(Trifluoromethyl)-3,4,4-trifluoro-1-oxa-2-thiacyclobutane 2,2-dioxide

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Hydroxytetrafluoroethanesulfonic acid β-sultone697-18-750 % similar Nonafluorobutanesulfonic acid anhydride36913-91-434 % similar Trifluoromethanesulfonic anhydride358-23-633 % similar Perfluoro(2-ethoxyethane)sulfonic acid113507-82-731 % similar Methyl trifluoromethanesulfonate333-27-730 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook