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Molecule
Perfluorooctanesulfonamide
CAS: 754-91-6 · C8H2F17NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 754-91-6
- Molecular Formula
- C8H2F17NO2S
- Molecular Mass
- 499.14 g/mol
Identifiers
CAS Registry Number
754-91-6
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 Key
RRRXPPIDPYTNJG-UHFFFAOYSA-N
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)
Names and Synonyms
- Perfluorooctanesulfonamide Common Name
- 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonamide Synonym
- Perfluorooctanesulfonic acid amide Synonym
- Perfluorooctanesulfonamide Synonym
- Perfluoroctylsulfonamide Synonym
- AI 3-29759 Synonym
- Desethylsulfluramid Synonym
- Perfluorooctylsulfonamide Synonym
- PFOSA Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctan-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.14 g/mol | CAS Common Chemistry |
| 499.14199999999994 g/mol | RDKit | |
| 499.142 g/mol | RDKit | |
| 499.135 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 4.2418000000000005 | RDKit |
| 4.2418 | RDKit | |
| Molar Refractivity | 53.79119999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 498.953479044 g/mol | RDKit |
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.
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MW = 499.14 g/mol. Edit any field — others recompute live.
