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Molecule
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
Identifiers
CAS Registry Number
355-46-4
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 Key
QZHDEAJFRJCDMF-UHFFFAOYSA-N
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)
Names and Synonyms
- Perfluorohexanesulfonic Acid Synonym
- 1-Hexanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro- Synonym
- 1-Hexanesulfonic acid, tridecafluoro- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-hexanesulfonic acid Synonym
- Perfluorohexanesulfonic acid Synonym
- Tridecafluorohexanesulfonic acid Synonym
- 1-Perfluorohexanesulfonic acid Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonic acid Synonym
- PFHxS Synonym
- Tridecafluorohexan-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.11 g/mol | CAS Common Chemistry |
| 400.1119999999999 g/mol | RDKit | |
| 400.112 g/mol | RDKit | |
| 400.105 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 3.5705 | RDKit |
| Molar Refractivity | 42.33859999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 399.94388175200004 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.
External Resources
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MW = 400.11 g/mol. Edit any field — others recompute live.
