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Molecule
1H,1H,2H,2H-Perfluorooctanesulfonic Acid
CAS: 27619-97-2 · C8H5F13O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27619-97-2
- Molecular Formula
- C8H5F13O3S
- Molecular Mass
- 428.17 g/mol
Identifiers
CAS Registry Number
27619-97-2
SMILES
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
VIONGDJUYAYOPU-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
Names and Synonyms
- 1H,1H,2H,2H-Perfluorooctanesulfonic Acid Systematic Name
- 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanesulfonic acid Synonym
- 2-(Perfluorohexyl)ethane-1-sulfonic acid Synonym
- 1H,1H,2H,2H-Perfluorooctanesulfonic acid Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanesulfonic acid Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonic acid Synonym
- 2-(Perfluorohexyl)ethanesulfonic acid Synonym
- 1,1,2,2-Tetrahydroperfluorooctane sulfonic acid Synonym
- THPFOS Synonym
- 6:2 FTS Synonym
- 6:2 Fluorotelomer sulfonic acid Synonym
- 6:2 FTSA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.17 g/mol | CAS Common Chemistry |
| 428.16599999999994 g/mol | RDKit | |
| 428.166 g/mol | RDKit | |
| 428.159 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=VIONGDJUYAYOPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H,1H,2H,2H-Perfluorooctanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 4.003100000000001 | RDKit |
| 4.0031 | RDKit | |
| Molar Refractivity | 51.8226 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 427.97518188000004 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 = 428.17 g/mol. Edit any field — others recompute live.
