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Perfluorooctanesulfonamide
CAS: 754-91-6 | C8H2F17NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
754-91-6
Molecular Formula:
C8H2F17NO2S
Molecular Mass:
499.14 g/mol
Names and Synonyms:
Perfluorooctanesulfonamide
1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonamide
Perfluorooctanesulfonic acid amide
Perfluorooctanesulfonamide
Perfluoroctylsulfonamide
AI 3-29759
Desethylsulfluramid
Perfluorooctylsulfonamide
PFOSA
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctan-1-sulfonamide
Identifiers:
SMILES:
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)
Key Properties
Melting Point
151-152 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.14 g/mol | CAS Common Chemistry |
| 499.14199999999994 g/mol | RDKit | |
| 498.953479044 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorooctanesulfonamide | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=RRRXPPIDPYTNJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Perfluorooctanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 4.2418000000000005 | RDKit |
| Molar Refractivity | 53.79119999999998 | RDKit |
