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Molecule
Halometasone
CAS: 50629-82-8 · C22H27ClF2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50629-82-8
- Molecular Formula
- C22H27ClF2O5
- Molecular Mass
- 444.90 g/mol
Identifiers
CAS Registry Number
50629-82-8
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChI Key
GGXMRPUKBWXVHE-MIHLVHIWSA-N
InChI
InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
Names and Synonyms
- Halometasone Synonym
- Pregna-1,4-diene-3,20-dione, 2-chloro-6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6α,11β,16α)- Synonym
- (6α,11β,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 2-Chloro-6α,9-difluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione Synonym
- 2-Chloroflumethasone Synonym
- Halometasone Synonym
- Ba 48401 Synonym
- Sicorten Synonym
- Halomethasone Synonym
- C 48401Ba Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.90 g/mol | CAS Common Chemistry |
| 444.9020000000002 g/mol | RDKit | |
| 444.902 g/mol | RDKit | |
| 444.899 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGXMRPUKBWXVHE-MIHLVHIWSA-N | CAS Common Chemistry |
| Melting Point | 221 °C (decomp) | CAS Common Chemistry |
| Name | Halometasone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 2.4102 | RDKit |
| Molar Refractivity | 105.01940000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 444.1515080839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 444.90 g/mol. Edit any field — others recompute live.
