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Molecule
Perfluorobutanesulfonic Acid
CAS: 375-73-5 · C4HF9O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 375-73-5
- Molecular Formula
- C4HF9O3S
- Molecular Mass
- 300.10 g/mol
Identifiers
CAS Registry Number
375-73-5
SMILES
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
JGTNAGYHADQMCM-UHFFFAOYSA-N
InChI
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
Names and Synonyms
- Perfluorobutanesulfonic Acid Common Name
- 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro- Synonym
- 1-Butanesulfonic acid, nonafluoro- Synonym
- 1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulfonic acid Synonym
- Perfluorobutanesulfonic acid Synonym
- Nonafluorobutanesulfonic acid Synonym
- Nonafluoro-1-butanesulfonic acid Synonym
- 1-Perfluorobutanesulfonic acid Synonym
- Eftop FBSA Synonym
- PFBS Synonym
- n-Nonafluorobutanesulfonic acid Synonym
- Nonafluorobutan-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.10 g/mol | CAS Common Chemistry |
| 300.0979999999999 g/mol | RDKit | |
| 300.098 g/mol | RDKit | |
| 300.091 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorobutanesulfonic_acid | CAS Common Chemistry |
| Boiling Point | 211 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JGTNAGYHADQMCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluorobutanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.2999 | RDKit |
| Molar Refractivity | 32.44460000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 299.95026887200004 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 = 300.10 g/mol. Edit any field — others recompute live.
