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Triethylene Glycol Ditosylate
CAS: 19249-03-7 | C20H26O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19249-03-7
Molecular Formula:
C20H26O8S2
Molecular Mass:
458.55 g/mol
Names and Synonyms:
Triethylene Glycol Ditosylate
Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, 1,1′-bis(4-methylbenzenesulfonate)
Triethylene glycol, di-p-toluenesulfonate
Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, bis(4-methylbenzenesulfonate)
Triethylene glycol ditosylate
Triethylene glycol di-4-toluenesulfonate
Triethylene glycol ditoluenesulfonate
3,6-Dioxaoctane-1,8-diol ditosylate
Triethylene glycol bis(4-toluenesulfonate)
1,8-Bis(p-tolylsulfonyloxy)-3,6-dioxaoctane
Triethylene glycol bis(p-toluenesulfonate)
Triethyleneglycol bis(toluenesulfonate)
1,8-Bis(tosyloxy)-3,6-dioxaoctane
Triethylene glycol di-p-tosylate
Triethylene glycol bis(p-tosylate)
NSC 244980
2-[2-[2-[[(4-Methylphenyl)sulfonyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
1,2-Ethanediylbis(oxy-2,1-ethanediyl) bis(4-methylbenzenesulfonate)
(3,6-Dioxaoctane-1,8-diyl)bis(4-methyl-benzenesulfonate)
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChI:
InChI=1S/C20H26O8S2/c1-17-3-7-19(8-4-17)29(21,22)27-15-13-25-11-12-26-14-16-28-30(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
Key Properties
Melting Point
80-81 °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 | 458.55 g/mol | CAS Common Chemistry |
| 458.55400000000014 g/mol | RDKit | |
| 458.10690979199995 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCCOCCOCCOS(=O)(=O)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O8S2/c1-17-3-7-19(8-4-17)29(21,22)27-15-13-25-11-12-26-14-16-28-30(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCONMNWPRXAWKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | Triethylene glycol ditosylate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| LogP | 2.4474400000000003 | RDKit |
| Molar Refractivity | 110.27160000000003 | RDKit |
