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Molecule
Ethylene Glycol Ditosylate
CAS: 6315-52-2 · C16H18O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6315-52-2
- Molecular Formula
- C16H18O6S2
- Molecular Mass
- 370.45 g/mol
Identifiers
CAS Registry Number
6315-52-2
SMILES
Cc1ccc(S(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChI Key
LZIPBJBQQPZLOR-UHFFFAOYSA-N
InChI
InChI=1S/C16H18O6S2/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
Names and Synonyms
- Ethylene Glycol Ditosylate Common Name
- 1,2-Ethanediol, 1,2-bis(4-methylbenzenesulfonate) Synonym
- Ethylene glycol, di-p-toluenesulfonate Synonym
- 1,2-Ethanediol, bis(4-methylbenzenesulfonate) Synonym
- Di-O-tosylglycol Synonym
- Ethylene di-p-toluenesulfonate Synonym
- Ethylene glycol ditosylate Synonym
- Ethylene glycol ditoluenesulfonate Synonym
- 1,2-Ethylene ditosylate Synonym
- Ethylene glycol bis(p-toluenesulfonate) Synonym
- 1,2-Bis(p-tolylsulfonyloxy)ethane Synonym
- Ethylene glycol di-p-tosylate Synonym
- 1,2-Bistosyloxy ethane Synonym
- 1,2-Di(tosyloxy)ethane Synonym
- 1,2-Bis(p-toluenesulfonyloxy)ethane Synonym
- 1,2-Ethanediol ditosylate Synonym
- Ethylene 1,2-bis(tosylate) Synonym
- 1,2-Bis(4-methylbenzenesulfonyloxy)ethane Synonym
- NSC 21094 Synonym
- 1,2-Di(p-tosyloxy)ethane Synonym
- Ethylene glycol 1,2-ditosylate Synonym
- Ethane-1,2-diyl bis(4-methylbenzenesulfonate) Synonym
- 2-(4-Methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.45 g/mol | CAS Common Chemistry |
| 370.44800000000004 g/mol | RDKit | |
| 370.448 g/mol | RDKit | |
| 370.434 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCCOS(=O)(=O)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O6S2/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZIPBJBQQPZLOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | Ethylene glycol ditosylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 2.4142400000000004 | RDKit |
| 2.4142 | RDKit | |
| Molar Refractivity | 88.63360000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 370.054480296 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 = 370.45 g/mol. Edit any field — others recompute live.
