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Molecule
1-(4′-Sulfophenyl)-3-Carboxy-5-Pyrazolone
CAS: 118-47-8 · C10H8N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-47-8
- Molecular Formula
- C10H8N2O6S
- Molecular Mass
- 284.25 g/mol
Identifiers
CAS Registry Number
118-47-8
SMILES
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChI Key
TYCNXOAPQGVAQU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
Names and Synonyms
- 1-(4′-Sulfophenyl)-3-Carboxy-5-Pyrazolone Synonym
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)- Synonym
- 2-Pyrazoline-3-carboxylic acid, 5-oxo-1-(p-sulfophenyl)- Synonym
- 4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid Synonym
- 5-Oxo-1-(p-sulfophenyl)-2-pyrazoline-3-carboxylic acid Synonym
- 1-Phenyl-4′-sulfo-5-pyrazolone-3-carboxylic acid Synonym
- Pyrazolone T Synonym
- 1-(p-Sulfophenyl)-5-pyrazolone-3-carboxylic acid Synonym
- 1-(4-Sulfophenyl)-3-carboxy-5-pyrazolone Synonym
- 1-(4′-Sulfophenyl)pyrazol-5-one-3-carboxylic acid Synonym
- 1-(4′-Sulfophenyl)-3-carboxypyrazolone-5 Synonym
- 1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone Synonym
- 3-Carboxy-1-(4-sulfophenyl)-5-pyrazolone Synonym
- 1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acid Synonym
- PyT Synonym
- 3-Carboxy-1-(p-sulfophenyl)-5-pyrazolone Synonym
- NSC 50665 Synonym
- NSC 51118 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.25 g/mol | CAS Common Chemistry |
| 284.2490000000001 g/mol | RDKit | |
| 284.249 g/mol | RDKit | |
| 284.242 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NN(C(=O)C1)C2=CC=C(C=C2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=TYCNXOAPQGVAQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.34 Ų | RDKit |
| LogP | 0.11059999999999975 | RDKit |
| 0.1106 | RDKit | |
| Molar Refractivity | 63.43040000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 284.010306976 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 = 284.25 g/mol. Edit any field — others recompute live.
