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Molecule
Triethylene Glycol Ditosylate
CAS: 19249-03-7 · C20H26O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19249-03-7
- Molecular Formula
- C20H26O8S2
- Molecular Mass
- 458.55 g/mol
Identifiers
CAS Registry Number
19249-03-7
SMILES
Cc1ccc(S(=O)(=O)OCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChI Key
KCONMNWPRXAWKK-UHFFFAOYSA-N
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
Names and Synonyms
- Triethylene Glycol Ditosylate Common Name
- Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, 1,1′-bis(4-methylbenzenesulfonate) Synonym
- Triethylene glycol, di-p-toluenesulfonate Synonym
- Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, bis(4-methylbenzenesulfonate) Synonym
- Triethylene glycol ditosylate Synonym
- Triethylene glycol di-4-toluenesulfonate Synonym
- Triethylene glycol ditoluenesulfonate Synonym
- 3,6-Dioxaoctane-1,8-diol ditosylate Synonym
- Triethylene glycol bis(4-toluenesulfonate) Synonym
- 1,8-Bis(p-tolylsulfonyloxy)-3,6-dioxaoctane Synonym
- Triethylene glycol bis(p-toluenesulfonate) Synonym
- Triethyleneglycol bis(toluenesulfonate) Synonym
- 1,8-Bis(tosyloxy)-3,6-dioxaoctane Synonym
- Triethylene glycol di-p-tosylate Synonym
- Triethylene glycol bis(p-tosylate) Synonym
- NSC 244980 Synonym
- 2-[2-[2-[[(4-Methylphenyl)sulfonyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate Synonym
- 1,2-Ethanediylbis(oxy-2,1-ethanediyl) bis(4-methylbenzenesulfonate) Synonym
- (3,6-Dioxaoctane-1,8-diyl)bis(4-methyl-benzenesulfonate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.55 g/mol | CAS Common Chemistry |
| 458.55400000000014 g/mol | RDKit | |
| 458.554 g/mol | RDKit | |
| 458.54 g/mol | chempirical lib | |
| 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 |
| 105.2 Ų | RDKit | |
| LogP | 2.4474400000000003 | RDKit |
| 2.4474 | RDKit | |
| Molar Refractivity | 110.27160000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 458.10690979199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 458.55 g/mol. Edit any field — others recompute live.
