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Molecule
Rimsulfuron
CAS: 122931-48-0 · C14H17N5O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122931-48-0
- Molecular Formula
- C14H17N5O7S2
- Molecular Mass
- 431.45 g/mol
Identifiers
CAS Registry Number
122931-48-0
SMILES
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
MEFOUWRMVYJCQC-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
Names and Synonyms
- Rimsulfuron Synonym
- 2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)- Synonym
- N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide Synonym
- DPX-E 9636 Synonym
- Rimsulfuron Synonym
- Titus Synonym
- Tarot Synonym
- Titus (pesticide) Synonym
- Matrix Synonym
- Cato Synonym
- Cato (pesticide) Synonym
- Amurg Synonym
- Amurg 25WG Synonym
- Tiger (herbicide) Synonym
- Tiger 25OD Synonym
- Tarot 25WG Synonym
- Tiger Synonym
- Titus 25WG Synonym
- Rush Synonym
- Doncep Synonym
- Resolve SG Synonym
- Rimel 25SG Synonym
- Renriduron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.45 g/mol | CAS Common Chemistry |
| 431.4520000000002 g/mol | RDKit | |
| 431.452 g/mol | RDKit | |
| 431.438 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=NC=CC=C2S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Rimsulfuron | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 170.02999999999997 Ų | RDKit |
| 170.03 Ų | RDKit | |
| LogP | 0.20639999999999992 | RDKit |
| 0.2064 | RDKit | |
| Molar Refractivity | 97.14510000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 431.05693988400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 431.45 g/mol. Edit any field — others recompute live.
