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Molecule
4,4,5,5,6,6,6-Heptafluoro-1-(2-Thienyl)-1,3-Hexanedione
CAS: 559-94-4 · C10H5F7O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 559-94-4
- Molecular Formula
- C10H5F7O2S
- Molecular Mass
- 322.20 g/mol
Identifiers
CAS Registry Number
559-94-4
SMILES
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
InChI Key
QHOQGOZSTQAYRH-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2
Names and Synonyms
- 4,4,5,5,6,6,6-Heptafluoro-1-(2-Thienyl)-1,3-Hexanedione Synonym
- 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)- Synonym
- 4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione Synonym
- 2-Thenoyl(perfluorobutyryl)methane Synonym
- NSC 405713 Synonym
- NSC 405715 Synonym
- NSC 9187 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.20 g/mol | CAS Common Chemistry |
| 322.20099999999996 g/mol | RDKit | |
| 322.201 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1SC=CC1)CC(=O)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QHOQGOZSTQAYRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.722900000000001 | RDKit |
| 3.7229 | RDKit | |
| 3.99 | chempirical lib | |
| Molar Refractivity | 54.22250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 321.98984794 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.
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MW = 322.20 g/mol. Edit any field — others recompute live.
