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Perfluorohexanesulfonic Acid
CAS: 355-46-4 | C6HF13O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
355-46-4
Molecular Formula:
C6HF13O3S
Molecular Mass:
400.11 g/mol
Names and Synonyms:
Perfluorohexanesulfonic Acid
1-Hexanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
1-Hexanesulfonic acid, tridecafluoro-
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-hexanesulfonic acid
Perfluorohexanesulfonic acid
Tridecafluorohexanesulfonic acid
1-Perfluorohexanesulfonic acid
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonic acid
PFHxS
Tridecafluorohexan-1-sulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)
Key Properties
Boiling Point
238.5 °C
CAS Common Chemistry
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 | 400.11 g/mol | CAS Common Chemistry |
| 400.1119999999999 g/mol | RDKit | |
| 399.94388175200004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorohexanesulfonic_acid | CAS Common Chemistry |
| Boiling Point | 238.5 °C | 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)F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=QZHDEAJFRJCDMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluorohexanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 3.5705 | RDKit |
| Molar Refractivity | 42.33859999999999 | RDKit |
