Back to Search
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
Names and Synonyms:
Sulfinpyrazone
3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-
1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione
G 28315
Anturan
Anturane
1,2-Diphenyl-4-(2′-phenylsulfinethyl)-3,5-pyrazolidinedione
Diphenylpyrazone
4-(Phenylsulfoxyethyl)-1,2-diphenyl-3,5-pyrazolidinedione
Sulfinpyrazone
Sulfoxyphenylpyrazolidine
Sulphinpyrazone
Sulfinpyrazon
Anturanil
Anturen
Anturidin
Enturan
Enturen
NSC 75925
Identifiers:
SMILES:
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
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
Key Properties
Melting Point
136-137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.49 g/mol | CAS Common Chemistry |
| 404.4910000000001 g/mol | RDKit | |
| 404.1194635 g/mol | RDKit | |
| 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 |
| LogP | 3.795500000000003 | RDKit |
| Molar Refractivity | 113.68040000000002 | RDKit |
