Back to Search
Acetylsulfanilamide
CAS: 121-61-9 | C8H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-61-9
Molecular Formula:
C8H10N2O3S
Molecular Mass:
214.25 g/mol
Names and Synonyms:
Acetylsulfanilamide
Sulfanilamide-N4-acetate
A-319
N-(4-Sulfamoylphenyl)acetamide
p-(Acetylamino)benzenesulfonamide
4′-Sulfamoylacetanilide
Acetylsulfanilamide
N4-Acetsulfanilamide
4-Acetylaminobenzenesulfonamide
4-Acetamidobenzenesulfonamide
p-Sulfamoylacetanilide
N′-Acetylsulphanilamide
NSC 217
NSC 406839
Acetamide, N-[4-(aminosulfonyl)phenyl]-
Acetanilide, 4′-sulfamoyl-
N-[4-(Aminosulfonyl)phenyl]acetamide
N4-Acetylsulfanilamide
Neotherapol
p-Sulfamylacetanilide
Erytrin
p-Acetamidobenzenesulfonamide
Benzenesulfonamide, 4-(acetylamino)-
Identifiers:
SMILES:
CC(O)=Nc1ccc(S(N)(=O)=O)cc1
InChI:
InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
Key Properties
Melting Point
219.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.24599999999998 g/mol | RDKit | |
| 214.04121318 g/mol | RDKit | |
| 214.246 g/mol | RDKit | |
| 214.239 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PKOFBDHYTMYVGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219.5 °C | CAS Common Chemistry |
| Name | Acetylsulfanilamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.75 Ų | RDKit |
| 124.75 Ų | chempirical lib | |
| LogP | 0.9419000000000002 | RDKit |
| 0.9419 | RDKit | |
| 0.76 | chempirical lib | |
| Molar Refractivity | 53.21300000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib |
Related Molecules
Other compounds with formula C8H10N2O3S
Tosylurea
CAS: 1694-06-0
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R,7R)-
CAS: 22252-43-3
7-Amino-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 26395-99-3
Ethyl 1,6-Dihydro-2-(Methylthio)-6-Oxo-5-Pyrimidinecarboxylate
CAS: 53554-29-3
Sulfacetamide
CAS: 144-80-9
Ethyl 2-(Formylamino)-4-Thiazoleacetate
CAS: 64987-05-9
