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Molecule
1-Octanesulfonic Acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-, Ammonium Salt (1:1)
CAS: 29081-56-9 · C8H4F17NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29081-56-9
- Molecular Formula
- C8H4F17NO3S
- Molecular Mass
- 517.16 g/mol
Identifiers
CAS Registry Number
29081-56-9
SMILES
N.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
UAWBWGUIUMQJIT-UHFFFAOYSA-N
InChI
InChI=1S/C8HF17O3S.H3N/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);1H3
Names and Synonyms
- 1-Octanesulfonic Acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-, Ammonium Salt (1:1) Systematic Name
- 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, ammonium salt (1:1) Synonym
- 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, ammonium salt Synonym
- FC 93 Synonym
- Fluorad FC 93 Synonym
- Eftop EF 104 Synonym
- Perfluorooctanesulfonic acid, ammonium salt Synonym
- EF 104 Synonym
- Ammonium perfluorooctylsulfonate Synonym
- YF 93 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.16 g/mol | CAS Common Chemistry |
| 517.1569999999999 g/mol | RDKit | |
| 517.157 g/mol | RDKit | |
| 517.15 g/mol | chempirical lib | |
| 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.N | CAS Common Chemistry |
| InChI | InChI=1S/C8HF17O3S.H3N/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);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAWBWGUIUMQJIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, ammonium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.37 Ų | RDKit |
| LogP | 5.003100000000001 | RDKit |
| 5.0031 | RDKit | |
| Molar Refractivity | 57.25469999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 516.964043728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 517.16 g/mol. Edit any field — others recompute live.
