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Molecule
Cinosulfuron
CAS: 94593-91-6 · C15H19N5O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94593-91-6
- Molecular Formula
- C15H19N5O7S
- Molecular Mass
- 413.41 g/mol
Identifiers
CAS Registry Number
94593-91-6
SMILES
COCCOc1ccccc1S(=O)(=O)N=C(O)N=c1nc(OC)[nH]c(OC)n1
InChI Key
WMLPCIHUFDKWJU-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)
Names and Synonyms
- Cinosulfuron Common Name
- Benzenesulfonamide, N-[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]-2-(2-methoxyethoxy)- Synonym
- N-[[(4,6-Dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]-2-(2-methoxyethoxy)benzenesulfonamide Synonym
- CGA 142464 Synonym
- Cinosulfuron Synonym
- Dimetrasulfuron Synonym
- Set-off Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.41 g/mol | CAS Common Chemistry |
| 413.41200000000015 g/mol | RDKit | |
| 413.412 g/mol | RDKit | |
| 413.405 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1N=C(N=C(N1)OC)OC)NS(=O)(=O)C=2C=CC=CC2OCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=WMLPCIHUFDKWJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Cinosulfuron | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 157.57999999999998 Ų | RDKit |
| 157.58 Ų | RDKit | |
| LogP | 0.05070000000000069 | RDKit |
| 0.0507 | RDKit | |
| Molar Refractivity | 96.11230000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 413.10051894800006 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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120
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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 = 413.41 g/mol. Edit any field — others recompute live.
