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Molecule
1-(4′-Sulfophenyl)-3-Methyl-5-Pyrazolone
CAS: 89-36-1 · C10H10N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-36-1
- Molecular Formula
- C10H10N2O4S
- Molecular Mass
- 254.27 g/mol
Identifiers
CAS Registry Number
89-36-1
SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChI Key
CWJQQASJVVAXKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
Names and Synonyms
- 1-(4′-Sulfophenyl)-3-Methyl-5-Pyrazolone Synonym
- Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- Benzenesulfonic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid Synonym
- 3-Methyl-1-(p-sulfophenyl)-5-pyrazolone Synonym
- Pyrazoline G Synonym
- 1-(p-Sulfophenyl)-3-methyl-5-pyrazolone Synonym
- p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid Synonym
- 3-Methyl-1-(4-sulfophenyl)-5-pyrazolone Synonym
- 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(p-sulfophenyl)-2-pyrazolin-5-one Synonym
- 1-(4-Sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 1-(p-Sulfophenyl)-3-methylpyrazolin-5-one Synonym
- 3-Methyl-1-phenyl-5-pyrazolone-4′-sulfonic acid Synonym
- 3-Methyl-1-(4-sulfophenyl)pyrazolin-5-one Synonym
- 3-Methyl-1-(4′-sulfophenyl)-5-pyrazolone Synonym
- NSC 26429 Synonym
- NSC 4752 Synonym
- 4-(3-Methyl-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.27 g/mol | CAS Common Chemistry |
| 254.26699999999997 g/mol | RDKit | |
| 254.267 g/mol | RDKit | |
| 254.26 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=C(C=C2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CWJQQASJVVAXKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 306 °C | CAS Common Chemistry |
| Name | 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.0459 | RDKit |
| Molar Refractivity | 61.46860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 254.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 254.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O4S.
