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Molecule
P-Toluenesulfonylsemicarbazide
CAS: 10396-10-8 · C8H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10396-10-8
- Molecular Formula
- C8H11N3O3S
- Molecular Mass
- 229.26 g/mol
Identifiers
CAS Registry Number
10396-10-8
SMILES
Cc1ccc(S(=O)(=O)NNC(=N)O)cc1
InChI Key
VRFNYSYURHAPFL-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)
Names and Synonyms
- P-Toluenesulfonylsemicarbazide Common Name
- Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide Synonym
- 1-Tosylsemicarbazide Synonym
- Blo Foam RA Synonym
- Blowing Agent RA Synonym
- Foaming Agent RA Synonym
- [(4-Methylphenyl)sulfonylamino]urea Synonym
- Semicarbazide, 1-(p-tolylsulfonyl)- Synonym
- p-Toluenesulfonylsemicarbazide Synonym
- Celogen RA Synonym
- 1-(p-Tolylsulfonyl)semicarbazide Synonym
- Unicell TS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.26 g/mol | CAS Common Chemistry |
| 229.26100000000005 g/mol | RDKit | |
| 229.261 g/mol | RDKit | |
| 229.254 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)NNS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VRFNYSYURHAPFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonylsemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.28000000000002 Ų | RDKit |
| 102.28 Ų | RDKit | |
| LogP | 0.27068999999999993 | RDKit |
| 0.2707 | RDKit | |
| Molar Refractivity | 54.99170000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 229.052112212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 229.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3O3S.
