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Pyrazolate
CAS: 58011-68-0 | C19H16Cl2N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58011-68-0
Molecular Formula:
C19H16Cl2N2O4S
Molecular Mass:
439.32 g/mol
Names and Synonyms:
Pyrazolate
Methanone, (2,4-dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]-
(2,4-Dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]methanone
SW 751
Pyrazolate
A 544
Sanbird
H 468T
Pyrazolynate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChI:
InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
Key Properties
Melting Point
118 °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 | 439.32 g/mol | CAS Common Chemistry |
| 439.3200000000001 g/mol | RDKit | |
| 438.020783352 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1Cl)C=2C(=NN(C2OS(=O)(=O)C3=CC=C(C=C3)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASRAWSBMDXVNLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Pyrazolate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.26000000000002 Ų | RDKit |
| LogP | 4.342440000000003 | RDKit |
| Molar Refractivity | 106.83230000000002 | RDKit |
