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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
Names and Synonyms:
Cinosulfuron
Benzenesulfonamide, N-[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]-2-(2-methoxyethoxy)-
N-[[(4,6-Dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]-2-(2-methoxyethoxy)benzenesulfonamide
CGA 142464
Cinosulfuron
Dimetrasulfuron
Set-off
Identifiers:
SMILES:
COCCOc1ccccc1S(=O)(=O)N=C(O)N=c1nc(OC)[nH]c(OC)n1
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)
Key Properties
Melting Point
130 °C
CAS Common Chemistry
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 | 413.41 g/mol | CAS Common Chemistry |
| 413.41200000000015 g/mol | RDKit | |
| 413.10051894800006 g/mol | RDKit | |
| 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 |
| LogP | 0.05070000000000069 | RDKit |
| Molar Refractivity | 96.11230000000003 | RDKit |
