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Molecule
Florfenicol
CAS: 76639-94-6 · C12H14Cl2FNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76639-94-6
- Molecular Formula
- C12H14Cl2FNO4S
- Molecular Mass
- 358.22 g/mol
Identifiers
CAS Registry Number
76639-94-6
SMILES
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)N=C(O)C(Cl)Cl)cc1
InChI Key
AYIRNRDRBQJXIF-NXEZZACHSA-N
InChI
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
Names and Synonyms
- Florfenicol Synonym
- Acetamide, 2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]- Synonym
- Acetamide, 2,2-dichloro-N-[1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]-, [R-(R*,S*)]- Synonym
- 2,2-Dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide Synonym
- Sch 25298 Synonym
- Florfenicol Synonym
- (-)-Florfenicol Synonym
- Nuflor Synonym
- Aquafen Synonym
- Aquaflor Synonym
- Floron Synonym
- Flonicol Synonym
- Topazone Synonym
- Florgane Synonym
- Selectan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.22 g/mol | CAS Common Chemistry |
| 358.21799999999996 g/mol | RDKit | |
| 358.218 g/mol | RDKit | |
| 358.205 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(CF)C(O)C1=CC=C(C=C1)S(=O)(=O)C)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYIRNRDRBQJXIF-NXEZZACHSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | Florfenicol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.96000000000001 Ų | RDKit |
| 86.96 Ų | RDKit | |
| LogP | 2.2218 | RDKit |
| Molar Refractivity | 79.83240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 357.000462508 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 = 358.22 g/mol. Edit any field — others recompute live.
