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Molecule
4-Acetamidobenzenesulfonyl Azide
CAS: 2158-14-7 · C8H8N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2158-14-7
- Molecular Formula
- C8H8N4O3S
- Molecular Mass
- 240.24 g/mol
Identifiers
CAS Registry Number
2158-14-7
SMILES
CC(O)=Nc1ccc(S(=O)(=O)N=[N+]=[N-])cc1
InChI Key
NTMHWRHEGDRTPD-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4O3S/c1-6(13)10-7-2-4-8(5-3-7)16(14,15)12-11-9/h2-5H,1H3,(H,10,13)
Names and Synonyms
- 4-Acetamidobenzenesulfonyl Azide Synonym
- Benzenesulfonyl azide, 4-(acetylamino)- Synonym
- Sulfanilyl azide, N-acetyl- Synonym
- 4-(Acetylamino)benzenesulfonyl azide Synonym
- p-Acetamidobenzenesulfonyl azide Synonym
- 4-Acetamidobenzenesulfonyl azide Synonym
- 4-Acetamidophenylsulfonyl azide Synonym
- NSC 82543 Synonym
- N-(4-Azidosulfonylphenyl)acetamide Synonym
- p-ABSA Synonym
- 4-Acetamidobenzene-1-sulfonyl azide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.24 g/mol | CAS Common Chemistry |
| 240.244 g/mol | RDKit | |
| 240.237 g/mol | chempirical lib | |
| Canonical SMILES | [N-]=[N+]=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4O3S/c1-6(13)10-7-2-4-8(5-3-7)16(14,15)12-11-9/h2-5H,1H3,(H,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NTMHWRHEGDRTPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 4-Acetamidobenzenesulfonyl azide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.49 Ų | RDKit |
| LogP | 2.2935000000000008 | RDKit |
| 2.2935 | RDKit | |
| Molar Refractivity | 58.171600000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 240.031711116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 240.24 g/mol. Edit any field — others recompute live.
