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Molecule
Sulfinpyrazone
CAS: 57-96-5 · C23H20N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-96-5
- Molecular Formula
- C23H20N2O3S
- Molecular Mass
- 404.49 g/mol
Identifiers
CAS Registry Number
57-96-5
SMILES
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChI Key
MBGGBVCUIVRRBF-UHFFFAOYSA-N
InChI
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
Names and Synonyms
- Sulfinpyrazone Synonym
- 3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]- Synonym
- 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione Synonym
- G 28315 Synonym
- Anturan Synonym
- Anturane Synonym
- 1,2-Diphenyl-4-(2′-phenylsulfinethyl)-3,5-pyrazolidinedione Synonym
- Diphenylpyrazone Synonym
- 4-(Phenylsulfoxyethyl)-1,2-diphenyl-3,5-pyrazolidinedione Synonym
- Sulfinpyrazone Synonym
- Sulfoxyphenylpyrazolidine Synonym
- Sulphinpyrazone Synonym
- Sulfinpyrazon Synonym
- Anturanil Synonym
- Anturen Synonym
- Anturidin Synonym
- Enturan Synonym
- Enturen Synonym
- NSC 75925 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.49 g/mol | CAS Common Chemistry |
| 404.4910000000001 g/mol | RDKit | |
| 404.491 g/mol | RDKit | |
| 404.484 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCS(=O)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | Sulfinpyrazone | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.690000000000005 Ų | RDKit |
| 57.69 Ų | RDKit | |
| LogP | 3.795500000000003 | RDKit |
| 3.7955 | RDKit | |
| 3.43 | chempirical lib | |
| Molar Refractivity | 113.68040000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 404.1194635 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 404.49 g/mol. Edit any field — others recompute live.
