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Molecule
Perfluoroheptanesulfonic Acid
CAS: 375-92-8 · C7HF15O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 375-92-8
- Molecular Formula
- C7HF15O3S
- Molecular Mass
- 450.12 g/mol
Identifiers
CAS Registry Number
375-92-8
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)F
InChI Key
OYGQVDSRYXATEL-UHFFFAOYSA-N
InChI
InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)
Names and Synonyms
- Perfluoroheptanesulfonic Acid Common Name
- 1-Heptanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro- Synonym
- 1-Heptanesulfonic acid, pentadecafluoro- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-1-heptanesulfonic acid Synonym
- 1-Perfluoroheptanesulfonic acid Synonym
- Perfluoroheptanesulfonic acid Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptane-1-sulfonic acid Synonym
- PFHpS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.12 g/mol | CAS Common Chemistry |
| 450.1189999999999 g/mol | RDKit | |
| 450.119 g/mol | RDKit | |
| 450.112 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)F | CAS Common Chemistry |
| InChI | InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=OYGQVDSRYXATEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluoroheptanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 4.2058 | RDKit |
| Molar Refractivity | 47.28559999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 449.94068819200004 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 = 450.12 g/mol. Edit any field — others recompute live.
