Back to Search
Molecule
1,1,2,2-Tetrafluoro-2-(1,1,2,2-Tetrafluoro-2-Iodoethoxy)Ethanesulfonyl Fluoride
CAS: 66137-74-4 · C4F9IO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66137-74-4
- Molecular Formula
- C4F9IO3S
- Molecular Mass
- 425.99 g/mol
Identifiers
CAS Registry Number
66137-74-4
SMILES
O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I
InChI Key
XSLYISNQTJHKMP-UHFFFAOYSA-N
InChI
InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16
Names and Synonyms
- 1,1,2,2-Tetrafluoro-2-(1,1,2,2-Tetrafluoro-2-Iodoethoxy)Ethanesulfonyl Fluoride Synonym
- Ethanesulfonyl fluoride, 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)- Synonym
- 1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonyl fluoride Synonym
- 2-(2-Iodotetrafluoroethoxy)tetrafluoroethanesulfonyl fluoride Synonym
- 2-(2-Iodo-1,1,2,2-tetrafluoroethoxy)-1,1,2,2-tetrafluoroethanesulfonyl fluoride Synonym
- 5-Iodo-octafluoropentyl-3-oxapentanesulfonyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.99 g/mol | CAS Common Chemistry |
| 425.9939999999999 g/mol | RDKit | |
| 425.994 g/mol | RDKit | |
| 425.987 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16 | CAS Common Chemistry |
| InChI Key | InChIKey=XSLYISNQTJHKMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.1085 | RDKit |
| Molar Refractivity | 44.920800000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 425.84691684 g/mol | RDKit |
| Boiling Point | 127 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 425.99 g/mol. Edit any field — others recompute live.
