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Molecule
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
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Basic Information
- CAS Registry Number
- 144550-36-7
- Molecular Formula
- C14H14IN5NaO6S
- Molecular Mass
- 530.26 g/mol
Identifiers
CAS Registry Number
144550-36-7
SMILES
COC(=O)c1ccc(I)cc1S(=O)(=O)N=C(O)N=c1nc(C)nc(OC)[nH]1.[Na]
InChI Key
BEPNBXQVLQBNNS-UHFFFAOYSA-N
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);
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) Synonym
- 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) Synonym
- Benzoic acid, 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester, monosodium salt Synonym
- Iodosulfuron methyl ester sodium salt Synonym
- Iodosulfuron-methyl sodium salt Synonym
- Iodosulfuron-methyl-sodium Synonym
- AE-F 115008-00 Synonym
- Destiny Synonym
- Destiny (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.26 g/mol | CAS Common Chemistry |
| 530.2560000000002 g/mol | RDKit | |
| 530.256 g/mol | RDKit | |
| 531.257 g/mol | chempirical lib | |
| 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 |
| 0.3357 | RDKit | |
| Molar Refractivity | 106.73680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 529.9607214480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 530.26 g/mol. Edit any field — others recompute live.
