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Molecule
Ethanol, 2,2′-Oxybis-, 1,1′-Bis(4-Methylbenzenesulfonate)
CAS: 7460-82-4 · C18H22O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7460-82-4
- Molecular Formula
- C18H22O7S2
- Molecular Mass
- 414.50 g/mol
Identifiers
CAS Registry Number
7460-82-4
SMILES
Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChI Key
VYVPNTJBGPQTFA-UHFFFAOYSA-N
InChI
InChI=1S/C18H22O7S2/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
Names and Synonyms
- Ethanol, 2,2′-Oxybis-, 1,1′-Bis(4-Methylbenzenesulfonate) Systematic Name
- Ethanol, 2,2′-oxybis-, 1,1′-bis(4-methylbenzenesulfonate) Synonym
- Ethanol, 2,2′-oxybis-, bis(4-methylbenzenesulfonate) Synonym
- Diethylene glycol di-p-toluenesulfonate Synonym
- Diethylene glycol ditosylate Synonym
- Bis[β-(4-toluenesulfonyloxy)ethyl] ether Synonym
- 2,2′-Oxybis(ethyl tosylate) Synonym
- 3-Oxapentane-1,5-diol ditosylate Synonym
- Bis(2-tosyloxyethyl) ether Synonym
- Diethylene glycol bis(4-toluenesulfonate) Synonym
- 3-Oxa-1,5-pentanediyl bis(p-toluenesulfonate) Synonym
- 1,5-Bis(p-tolylsulfonyloxy)-3-oxapentane Synonym
- 1,5-Bis(tosyloxy)-3-oxapentane Synonym
- Diethylene glycol di-p-tosylate Synonym
- Diethylene glycol bis(p-toluenesulfonate) Synonym
- Diethylene glycol bis(p-tosylate) Synonym
- 2,2′-Oxybisethanol bis(4-methylbenzenesulfonate) Synonym
- Di(2-tosyloxyethyl) ether Synonym
- NSC 404215 Synonym
- 2-[2-(4-Methylphenyl)sulfonyloxyethoxy]ethyl 4-methylphenylsulfonate Synonym
- 2-[2-(4-Methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.50 g/mol | CAS Common Chemistry |
| 414.5010000000001 g/mol | RDKit | |
| 414.501 g/mol | RDKit | |
| 414.487 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCCOCCOS(=O)(=O)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O7S2/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYVPNTJBGPQTFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C | CAS Common Chemistry |
| Name | Ethanol, 2,2′-oxybis-, 1,1′-bis(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.97 Ų | RDKit |
| LogP | 2.4308400000000008 | RDKit |
| 2.4308 | RDKit | |
| Molar Refractivity | 99.45260000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 414.080695044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 414.50 g/mol. Edit any field — others recompute live.
