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Molecule
Benzoic Acid, 2-[[[[(4,6-Dimethyl-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-, 3-Oxetanyl Ester
CAS: 144651-06-9 · C17H18N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144651-06-9
- Molecular Formula
- C17H18N4O6S
- Molecular Mass
- 406.42 g/mol
Identifiers
CAS Registry Number
144651-06-9
SMILES
Cc1cc(C)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1
InChI Key
IOXAXYHXMLCCJJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)
Names and Synonyms
- Benzoic Acid, 2-[[[[(4,6-Dimethyl-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-, 3-Oxetanyl Ester Systematic Name
- Benzoic acid, 2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, 3-oxetanyl ester Synonym
- CGA 277476 Synonym
- EP-A 0496701 Synonym
- Oxasulfuron Synonym
- Expert Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.42 g/mol | CAS Common Chemistry |
| 406.42000000000024 g/mol | RDKit | |
| 406.413 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1COC1)C=2C=CC=CC2S(=O)(=O)NC(=O)NC=3N=C(C=C(N3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=IOXAXYHXMLCCJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C (decomp) | CAS Common Chemistry |
| Name | Benzoic acid, 2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, 3-oxetanyl ester | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.07 Ų | RDKit |
| LogP | 1.1730399999999999 | RDKit |
| 1.173 | RDKit | |
| Molar Refractivity | 98.01580000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 406.094705296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 406.42 g/mol. Edit any field — others recompute live.
