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Benzoic Acid, 4-Iodo-2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Amino]Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)
CAS: 144550-36-7 | C14H14IN5NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144550-36-7
Molecular Formula:
C14H14IN5NaO6S
Molecular Mass:
530.26 g/mol
Names and Synonyms:
Benzoic Acid, 4-Iodo-2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Amino]Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)
Benzoic acid, 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester, sodium salt (1:1)
Benzoic acid, 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester, monosodium salt
Iodosulfuron methyl ester sodium salt
Iodosulfuron-methyl sodium salt
Iodosulfuron-methyl-sodium
AE-F 115008-00
Destiny
Destiny (herbicide)
Identifiers:
SMILES:
COC(=O)c1ccc(I)cc1S(=O)(=O)N=C(O)N=c1nc(C)nc(OC)[nH]1.[Na]
InChI:
InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);
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 | 530.26 g/mol | CAS Common Chemistry |
| 530.2560000000002 g/mol | RDKit | |
| 529.9607214480001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OC)C1=CC=C(I)C=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22); | CAS Common Chemistry |
| InChI Key | InChIKey=BEPNBXQVLQBNNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.19 Ų | RDKit |
| LogP | 0.3357200000000001 | RDKit |
| Molar Refractivity | 106.73680000000003 | RDKit |
