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Molecule
Perfluorooctanesulfonic Acid
CAS: 1763-23-1 · C8HF17O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1763-23-1
- Molecular Formula
- C8HF17O3S
- Molecular Mass
- 500.13 g/mol
Identifiers
CAS Registry Number
1763-23-1
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 Key
YFSUTJLHUFNCNZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Perfluorooctanesulfonic Acid Synonym
- 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- Synonym
- 1-Octanesulfonic acid, heptadecafluoro- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic acid Synonym
- Perfluorooctylsulfonic acid Synonym
- Perfluorooctanesulfonic acid Synonym
- Perfluoro-n-octanesulfonic acid Synonym
- Heptadecafluoro-1-octanesulfonic acid Synonym
- 1-Perfluorooctanesulfonic acid Synonym
- Eftop EF 101 Synonym
- EF 101 Synonym
- Heptadecafluorooctanesulfonic acid Synonym
- PFOS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.13 g/mol | CAS Common Chemistry |
| 500.1259999999999 g/mol | RDKit | |
| 500.126 g/mol | RDKit | |
| 500.119 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorooctanesulfonic_acid | 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 |
| 54.37 Ų | RDKit | |
| LogP | 4.841100000000001 | RDKit |
| 4.8411 | RDKit | |
| Molar Refractivity | 52.232599999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 499.93749463200004 g/mol | RDKit |
| Boiling Point | 133 °C @ 6 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
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MW = 500.13 g/mol. Edit any field — others recompute live.
