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Molecule
Asulam
CAS: 3337-71-1 · C8H10N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3337-71-1
- Molecular Formula
- C8H10N2O4S
- Molecular Mass
- 230.25 g/mol
Identifiers
CAS Registry Number
3337-71-1
SMILES
COC(O)=NS(=O)(=O)c1ccc(N)cc1
InChI Key
VGPYEHKOIGNJKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
Names and Synonyms
- Asulam Common Name
- Carbamic acid, N-[(4-aminophenyl)sulfonyl]-, methyl ester Synonym
- Carbamic acid, sulfanilyl-, methyl ester Synonym
- Carbamic acid, [(4-aminophenyl)sulfonyl]-, methyl ester Synonym
- Methyl 4-aminobenzenesulfonylcarbamate Synonym
- M and B 9057 Synonym
- Asulam Synonym
- MB 9057 Synonym
- Methyl (4-aminophenylsulfonyl)carbamate Synonym
- N1-Methoxycarbonylsulfanilamide Synonym
- Methyl p-aminobenzenesulfonylcarbamate Synonym
- Asulox F Synonym
- Plakin Synonym
- Plakin (herbicide) Synonym
- Rattler Synonym
- Rattler (herbicide) Synonym
- Asilan Synonym
- Methyl sulfanilylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.25 g/mol | CAS Common Chemistry |
| 230.245 g/mol | RDKit | |
| 230.238 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Asulam | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)NS(=O)(=O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Asulam | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 101.98 Ų | RDKit |
| LogP | 0.5179 | RDKit |
| 0.48 | chempirical lib | |
| Molar Refractivity | 55.113000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 230.0361278 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
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MW = 230.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4S.
