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Molecule
1-(2′,5′-Dichloro-4′-Sulfophenyl)-3-Methyl-5-Pyrazolone
CAS: 84-57-1 · C10H8Cl2N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-57-1
- Molecular Formula
- C10H8Cl2N2O4S
- Molecular Mass
- 323.16 g/mol
Identifiers
CAS Registry Number
84-57-1
SMILES
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1
InChI Key
KCEIVWKDBLAQKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
Names and Synonyms
- 1-(2′,5′-Dichloro-4′-Sulfophenyl)-3-Methyl-5-Pyrazolone Synonym
- Benzenesulfonic acid, 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- Benzenesulfonic acid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 2,5-Dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid Synonym
- 2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid Synonym
- 1-(2′,5′-Dichloro)phenyl-3-methyl-5-pyrazolone-4′-sulfonic acid Synonym
- 1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone Synonym
- p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)-2,5-dichlorbenzenesulfonic acid Synonym
- 1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid Synonym
- NSC 50666 Synonym
- 2,5-Dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.16 g/mol | CAS Common Chemistry |
| 323.1570000000001 g/mol | RDKit | |
| 323.157 g/mol | RDKit | |
| 323.144 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC(Cl)=C(C=C2Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KCEIVWKDBLAQKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.03999999999999 Ų | RDKit |
| 87.04 Ų | RDKit | |
| LogP | 2.3527000000000005 | RDKit |
| 2.3527 | RDKit | |
| Molar Refractivity | 71.48860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 321.95818309599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 323.16 g/mol. Edit any field — others recompute live.
