Back to Search
Perfluorooctanesulfonic Acid
CAS: 1763-23-1 | C8HF17O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1763-23-1
Molecular Formula:
C8HF17O3S
Molecular Mass:
500.13 g/mol
Names and Synonyms:
Perfluorooctanesulfonic Acid
1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
1-Octanesulfonic acid, heptadecafluoro-
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic acid
Perfluorooctylsulfonic acid
Perfluorooctanesulfonic acid
Perfluoro-n-octanesulfonic acid
Heptadecafluoro-1-octanesulfonic acid
1-Perfluorooctanesulfonic acid
Eftop EF 101
EF 101
Heptadecafluorooctanesulfonic acid
PFOS
Identifiers:
SMILES:
O=S(=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/C8HF17O3S/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(H,26,27,28)
Key Properties
Boiling Point
133 °C @ Press: 6 Torr
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 | 500.13 g/mol | CAS Common Chemistry |
| 500.1259999999999 g/mol | RDKit | |
| 499.93749463200004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorooctanesulfonic_acid | CAS Common Chemistry |
| Boiling Point | 133 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=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 | CAS Common Chemistry |
| InChI | InChI=1S/C8HF17O3S/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(H,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluorooctanesulfonic acid | 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 | 54.370000000000005 Ų | RDKit |
| LogP | 4.841100000000001 | RDKit |
| Molar Refractivity | 52.232599999999984 | RDKit |
