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Molecule
1-(3′-Sulfophenyl)-3-Methyl-5-Pyrazolone
CAS: 119-17-5 · C10H10N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-17-5
- Molecular Formula
- C10H10N2O4S
- Molecular Mass
- 254.27 g/mol
Identifiers
CAS Registry Number
119-17-5
SMILES
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
InChI Key
VEMGKBUHUTYHHA-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
Names and Synonyms
- 1-(3′-Sulfophenyl)-3-Methyl-5-Pyrazolone Systematic Name
- Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- Benzenesulfonic acid, m-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid Synonym
- m-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid Synonym
- 3-Methyl-1-(m-sulfophenyl)-2-pyrazolin-5-one Synonym
- 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(3-sulfophenyl)-5-pyrazolone Synonym
- 3-Methyl-1-(3′-sulfophenyl)-5-pyrazolone Synonym
- 1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 3-(3-Methyl-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid Synonym
- NSC 15354 Synonym
- NSC 50668 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.27 g/mol | CAS Common Chemistry |
| 254.26699999999994 g/mol | RDKit | |
| 254.267 g/mol | RDKit | |
| 254.26 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=CC(=C2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VEMGKBUHUTYHHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3′-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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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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.
