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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
Names and Synonyms:
Ethofumesate
5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, 5-methanesulfonate
(±)-2-Ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate
(±)-2,3-Dihydro-3,3-dimethyl-2-ethoxy-5-benzofuranyl methanesulfonate
Ethofumesate
Nortron (new)
Tramat
Nortron
CR 14658
Nortron 20EC
Stemat
Kemiron Plus
Kemiron Plus FL
Ethosat
Tramat 500
Tramat Flo
Burakosat
Prograss
5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate, (±)-
5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate
NC 8438
Identifiers:
SMILES:
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
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
Key Properties
Melting Point
71 °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 | 286.35 g/mol | CAS Common Chemistry |
| 286.34900000000005 g/mol | RDKit | |
| 286.087494676 g/mol | RDKit | |
| 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 |
| LogP | 2.0576 | RDKit |
| Molar Refractivity | 70.98180000000004 | RDKit |
