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Fluorad Fc 135
CAS: 1652-63-7 | C14H16F17IN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1652-63-7
Molecular Formula:
C14H16F17IN2O2S
Molecular Mass:
726.23 g/mol
Names and Synonyms:
Fluorad Fc 135
1-Propanaminium, 3-[[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]amino]-N,N,N-trimethyl-, iodide (1:1)
1-Propanaminium, 3-[[(heptadecafluorooctyl)sulfonyl]amino]-N,N,N-trimethyl-, iodide
Ammonium, [3-[[(heptadecafluorooctyl)sulfonyl]amino]propyl]trimethyl-, iodide
[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonamido)propyl]trimethylammonium iodide
N-[(Perfluorooctylsulfonamido)propyl]-N,N,N-trimethylammonium iodide
Trimethyl[3-(perfluorooctylsulfonylamino)-1-propyl]ammonium iodide
FC 134
Fluorad FC 134
FS 150
Fluorad FC 135
FC 135
N,N,N-Trimethyl[3-(perfluorooctanesulfonylamino)propyl]ammonium iodide
Fluorad FC 754
N,N,N-Trimethyl-3-(perfluorooctylsulfonamido)propan-1-aminium iodide
Identifiers:
SMILES:
C[N+](C)(C)CCCNS(=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.[I-]
InChI:
InChI=1S/C14H16F17N2O2S.HI/c1-33(2,3)6-4-5-32-36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29;/h32H,4-6H2,1-3H3;1H/q+1;/p-1
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 | 726.23 g/mol | CAS Common Chemistry |
| 726.2310000000001 g/mol | RDKit | |
| 725.970576492 g/mol | RDKit | |
| Canonical SMILES | [I-].O=S(=O)(NCCC[N+](C)(C)C)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/C14H16F17N2O2S.HI/c1-33(2,3)6-4-5-32-36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29;/h32H,4-6H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLIMEVJPZQAQQE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Fluorad FC 135 | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.973 | RDKit |
| Molar Refractivity | 85.12290000000002 | RDKit |
