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Molecule
Sulfosulfuron
CAS: 141776-32-1 · C16H18N6O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141776-32-1
- Molecular Formula
- C16H18N6O7S2
- Molecular Mass
- 470.49 g/mol
Identifiers
CAS Registry Number
141776-32-1
SMILES
CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
RBSXHDIPCIWOMG-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
Names and Synonyms
- Sulfosulfuron Synonym
- Imidazo[1,2-a]pyridine-3-sulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-2-(ethylsulfonyl)- Synonym
- N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-2-(ethylsulfonyl)imidazo[1,2-a]pyridine-3-sulfonamide Synonym
- MON 37500 Synonym
- Sulfosulfuron Synonym
- MON 37532 Synonym
- Monitor Synonym
- Monitor (herbicide) Synonym
- Apyros Synonym
- Apyros 75WG Synonym
- MON 37560 Synonym
- Monza Synonym
- N-(2-Ethylsulfonylimidazo[1,2-a]pyridin-3-ylsulfonyl)-N′-(4,6-dimethoxy-2-pyrimidinyl)urea Synonym
- Maverick Synonym
- Apirus Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.49 g/mol | CAS Common Chemistry |
| 470.48900000000026 g/mol | RDKit | |
| 470.489 g/mol | RDKit | |
| 471.483 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=C(N=C3C=CC=CN32)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=RBSXHDIPCIWOMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201.4 °C | CAS Common Chemistry |
| Name | Sulfosulfuron | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 174.43999999999994 Ų | RDKit |
| 174.44 Ų | RDKit | |
| LogP | 0.4590999999999998 | RDKit |
| 0.4591 | RDKit | |
| Molar Refractivity | 108.10010000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 470.067838916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 470.49 g/mol. Edit any field — others recompute live.
