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Molecule
1-Butanesulfonic Acid, 1,1,2,2,3,3,4,4,4-Nonafluoro-, 1,1′-Anhydride
CAS: 36913-91-4 · C8F18O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36913-91-4
- Molecular Formula
- C8F18O5S2
- Molecular Mass
- 582.18 g/mol
Identifiers
CAS Registry Number
36913-91-4
SMILES
O=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
QKIHLPFZYGFMDK-UHFFFAOYSA-N
InChI
InChI=1S/C8F18O5S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(27,28)31-33(29,30)8(25,26)4(15,16)2(11,12)6(20,21)22
Names and Synonyms
- 1-Butanesulfonic Acid, 1,1,2,2,3,3,4,4,4-Nonafluoro-, 1,1′-Anhydride Systematic Name
- 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 1,1′-anhydride Synonym
- 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, anhydride Synonym
- Nonafluorobutanesulfonic acid anhydride Synonym
- Nonafluorobutanesulfonic anhydride Synonym
- Perfluorobutanesulfonic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 582.18 g/mol | CAS Common Chemistry |
| 582.181 g/mol | RDKit | |
| 582.167 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8F18O5S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(27,28)31-33(29,30)8(25,26)4(15,16)2(11,12)6(20,21)22 | CAS Common Chemistry |
| InChI Key | InChIKey=QKIHLPFZYGFMDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 1,1′-anhydride | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.51 Ų | RDKit |
| LogP | 4.514000000000001 | RDKit |
| 4.514 | RDKit | |
| Molar Refractivity | 60.71659999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 581.88997306 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 = 582.18 g/mol. Edit any field — others recompute live.
