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Molecule
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
Identifiers
CAS Registry Number
58011-68-0
SMILES
Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChI Key
ASRAWSBMDXVNLX-UHFFFAOYSA-N
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
Names and Synonyms
- Pyrazolate Common Name
- Methanone, (2,4-dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]- Synonym
- (2,4-Dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazol-4-yl]methanone Synonym
- SW 751 Synonym
- Pyrazolate Synonym
- A 544 Synonym
- Sanbird Synonym
- H 468T Synonym
- Pyrazolynate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.32 g/mol | CAS Common Chemistry |
| 439.3200000000001 g/mol | RDKit | |
| 439.307 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.26000000000002 Ų | RDKit |
| 78.26 Ų | RDKit | |
| LogP | 4.342440000000003 | RDKit |
| 4.3424 | RDKit | |
| Molar Refractivity | 106.83230000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 438.020783352 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
160
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100
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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 = 439.32 g/mol. Edit any field — others recompute live.
