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Molecule
4-Methylbenzenesulfonic Acid 2-[2-Phenyl-1-(Phenylmethyl)Ethylidene]Hydrazide
CAS: 19816-88-7 · C22H22N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19816-88-7
- Molecular Formula
- C22H22N2O2S
- Molecular Mass
- 378.50 g/mol
Identifiers
CAS Registry Number
19816-88-7
SMILES
Cc1ccc(S(=O)(=O)NN=C(Cc2ccccc2)Cc2ccccc2)cc1
InChI Key
GDXUEUWCUUAZFM-UHFFFAOYSA-N
InChI
InChI=1S/C22H22N2O2S/c1-18-12-14-22(15-13-18)27(25,26)24-23-21(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,24H,16-17H2,1H3
Names and Synonyms
- 4-Methylbenzenesulfonic Acid 2-[2-Phenyl-1-(Phenylmethyl)Ethylidene]Hydrazide Systematic Name
- Benzenesulfonic acid, 4-methyl-, 2-[2-phenyl-1-(phenylmethyl)ethylidene]hydrazide Synonym
- p-Toluenesulfonic acid, (α-benzylphenethylidene)hydrazide Synonym
- Benzenesulfonic acid, 4-methyl-, [2-phenyl-1-(phenylmethyl)ethylidene]hydrazide Synonym
- 4-Methylbenzenesulfonic acid 2-[2-phenyl-1-(phenylmethyl)ethylidene]hydrazide Synonym
- Dibenzyl ketone tolylsulfonylhydrazone Synonym
- 1,3-Diphenylpropanone tosylhydrazone Synonym
- NSC 126949 Synonym
- 1,3-Diphenylacetone p-tosylhydrazone Synonym
- 1,3-Diphenylpropan-2-one tosylhydrazone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.50 g/mol | CAS Common Chemistry |
| 378.4970000000001 g/mol | RDKit | |
| 378.497 g/mol | RDKit | |
| 378.49 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NN=C(CC=1C=CC=CC1)CC=2C=CC=CC2)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N2O2S/c1-18-12-14-22(15-13-18)27(25,26)24-23-21(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,24H,16-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDXUEUWCUUAZFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | 4-Methylbenzenesulfonic acid 2-[2-phenyl-1-(phenylmethyl)ethylidene]hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 58.53 Ų | RDKit |
| LogP | 4.114720000000004 | RDKit |
| 4.1147 | RDKit | |
| 3.88 | chempirical lib | |
| Molar Refractivity | 109.22750000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 378.140198944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 378.50 g/mol. Edit any field — others recompute live.
