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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
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)
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)
1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, ammonium salt
FC 93
Fluorad FC 93
Eftop EF 104
Perfluorooctanesulfonic acid, ammonium salt
EF 104
Ammonium perfluorooctylsulfonate
YF 93
Identifiers:
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:
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
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 | 517.16 g/mol | CAS Common Chemistry |
| 517.1569999999999 g/mol | RDKit | |
| 516.964043728 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.25469999999998 | RDKit |
