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Molecule
Azimsulfuron
CAS: 120162-55-2 · C13H16N10O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120162-55-2
- Molecular Formula
- C13H16N10O5S
- Molecular Mass
- 424.40 g/mol
Identifiers
CAS Registry Number
120162-55-2
SMILES
COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1
InChI Key
MAHPNPYYQAIOJN-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)
Names and Synonyms
- Azimsulfuron Common Name
- 1H-Pyrazole-5-sulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)- Synonym
- N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide Synonym
- DPX 47 Synonym
- IN-A 8947 Synonym
- Azimsulfuron Synonym
- DPX-A 8947 Synonym
- Gulliver Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.40 g/mol | CAS Common Chemistry |
| 424.40300000000013 g/mol | RDKit | |
| 424.403 g/mol | RDKit | |
| 425.404 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=C(C=NN2C)C=3N=NN(N3)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) | CAS Common Chemistry |
| InChI Key | InChIKey=MAHPNPYYQAIOJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Azimsulfuron | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 184.41999999999996 Ų | RDKit |
| 184.42 Ų | RDKit | |
| LogP | -1.0581999999999991 | RDKit |
| -1.0582 | RDKit | |
| Molar Refractivity | 96.18130000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 424.10258461200016 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 = 424.40 g/mol. Edit any field — others recompute live.
