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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
Names and Synonyms:
4-Acetamidobenzenesulfonyl Azide
Benzenesulfonyl azide, 4-(acetylamino)-
Sulfanilyl azide, N-acetyl-
4-(Acetylamino)benzenesulfonyl azide
p-Acetamidobenzenesulfonyl azide
4-Acetamidobenzenesulfonyl azide
4-Acetamidophenylsulfonyl azide
NSC 82543
N-(4-Azidosulfonylphenyl)acetamide
p-ABSA
4-Acetamidobenzene-1-sulfonyl azide
Identifiers:
SMILES:
CC(O)=Nc1ccc(S(=O)(=O)N=[N+]=[N-])cc1
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)
Key Properties
Melting Point
107 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.24 g/mol | CAS Common Chemistry |
| 240.244 g/mol | RDKit | |
| 240.031711116 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.171600000000026 | RDKit |
