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Molecule
Ethofumesate
CAS: 26225-79-6 · C13H18O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26225-79-6
- Molecular Formula
- C13H18O5S
- Molecular Mass
- 286.35 g/mol
Identifiers
CAS Registry Number
26225-79-6
SMILES
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
InChI Key
IRCMYGHHKLLGHV-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
Names and Synonyms
- Ethofumesate Synonym
- 5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, 5-methanesulfonate Synonym
- (±)-2-Ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate Synonym
- (±)-2,3-Dihydro-3,3-dimethyl-2-ethoxy-5-benzofuranyl methanesulfonate Synonym
- Ethofumesate Synonym
- Nortron (new) Synonym
- Tramat Synonym
- Nortron Synonym
- CR 14658 Synonym
- Nortron 20EC Synonym
- Stemat Synonym
- Kemiron Plus Synonym
- Kemiron Plus FL Synonym
- Ethosat Synonym
- Tramat 500 Synonym
- Tramat Flo Synonym
- Burakosat Synonym
- Prograss Synonym
- 5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate, (±)- Synonym
- 5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate Synonym
- NC 8438 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.35 g/mol | CAS Common Chemistry |
| 286.34900000000005 g/mol | RDKit | |
| 286.349 g/mol | RDKit | |
| 286.342 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRCMYGHHKLLGHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | Ethofumesate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 2.0576 | RDKit |
| Molar Refractivity | 70.98180000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 286.087494676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 286.35 g/mol. Edit any field — others recompute live.
