Back to Search
Molecule
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
Identifiers
CAS Registry Number
121-61-9
SMILES
CC(O)=Nc1ccc(S(N)(=O)=O)cc1
InChI Key
PKOFBDHYTMYVGJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Acetylsulfanilamide Synonym
- Sulfanilamide-N4-acetate Synonym
- A-319 Synonym
- N-(4-Sulfamoylphenyl)acetamide Synonym
- p-(Acetylamino)benzenesulfonamide Synonym
- 4′-Sulfamoylacetanilide Synonym
- Acetylsulfanilamide Synonym
- N4-Acetsulfanilamide Synonym
- 4-Acetylaminobenzenesulfonamide Synonym
- 4-Acetamidobenzenesulfonamide Synonym
- p-Sulfamoylacetanilide Synonym
- N′-Acetylsulphanilamide Synonym
- NSC 217 Synonym
- NSC 406839 Synonym
- Acetamide, N-[4-(aminosulfonyl)phenyl]- Synonym
- Acetanilide, 4′-sulfamoyl- Synonym
- N-[4-(Aminosulfonyl)phenyl]acetamide Synonym
- N4-Acetylsulfanilamide Synonym
- Neotherapol Synonym
- p-Sulfamylacetanilide Synonym
- Erytrin Synonym
- p-Acetamidobenzenesulfonamide Synonym
- Benzenesulfonamide, 4-(acetylamino)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.24599999999998 g/mol | RDKit | |
| 214.246 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.75 Ų | RDKit |
| LogP | 0.9419000000000002 | RDKit |
| 0.9419 | RDKit | |
| Molar Refractivity | 53.21300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 214.25 g/mol. Edit any field — others recompute live.
Related
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
