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Molecule
1,3-Propanediol Ditosylate
CAS: 5469-66-9 · C17H20O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5469-66-9
- Molecular Formula
- C17H20O6S2
- Molecular Mass
- 384.48 g/mol
Identifiers
CAS Registry Number
5469-66-9
SMILES
Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChI Key
ODVREDGIWSDQFD-UHFFFAOYSA-N
InChI
InChI=1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
Names and Synonyms
- 1,3-Propanediol Ditosylate Systematic Name
- 1,3-Propanediol, 1,3-bis(4-methylbenzenesulfonate) Synonym
- 1,3-Propanediol, bis(4-methylbenzenesulfonate) Synonym
- 1,3-Propanediol, di-p-toluenesulfonate Synonym
- Propylene glycol 1,3-ditosylate Synonym
- 1,3-Di(tosyloxy)propane Synonym
- 1,3-Propanediol ditosylate Synonym
- 1,3-Bis(tosyloxy)propane Synonym
- 1,3-Bis(4-toluenesulfonyloxy)propane Synonym
- 1,3-Propanediol di-p-tosylate Synonym
- Trimethylenebis(p-toluenesulfonate) Synonym
- 1,3-Bis(toluenesulfonyloxy)propane Synonym
- 1,3-(Di-p-tosyl)propane Synonym
- Propane-1,3-diyl di-p-tosylate Synonym
- NSC 25205 Synonym
- 1,3-Propanediyl di-p-toluenesulfonate Synonym
- Propane-1,3-diyl bis(4-methylbenzenesulfonate) Synonym
- 1,3-Propanediyl ditosylate Synonym
- Propan-1,3-diyl ditosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.48 g/mol | CAS Common Chemistry |
| 384.4750000000001 g/mol | RDKit | |
| 384.475 g/mol | RDKit | |
| 384.461 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCCCOS(=O)(=O)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODVREDGIWSDQFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 1,3-Propanediol ditosylate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 2.8043400000000016 | RDKit |
| 2.8043 | RDKit | |
| Molar Refractivity | 93.25060000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 384.07013036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 384.48 g/mol. Edit any field — others recompute live.
