Back to Search
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
Names and Synonyms:
1,3-Propanediol Ditosylate
1,3-Propanediol, 1,3-bis(4-methylbenzenesulfonate)
1,3-Propanediol, bis(4-methylbenzenesulfonate)
1,3-Propanediol, di-p-toluenesulfonate
Propylene glycol 1,3-ditosylate
1,3-Di(tosyloxy)propane
1,3-Propanediol ditosylate
1,3-Bis(tosyloxy)propane
1,3-Bis(4-toluenesulfonyloxy)propane
1,3-Propanediol di-p-tosylate
Trimethylenebis(p-toluenesulfonate)
1,3-Bis(toluenesulfonyloxy)propane
1,3-(Di-p-tosyl)propane
Propane-1,3-diyl di-p-tosylate
NSC 25205
1,3-Propanediyl di-p-toluenesulfonate
Propane-1,3-diyl bis(4-methylbenzenesulfonate)
1,3-Propanediyl ditosylate
Propan-1,3-diyl ditosylate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1
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
Key Properties
Melting Point
93-94 °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 | 384.48 g/mol | CAS Common Chemistry |
| 384.4750000000001 g/mol | RDKit | |
| 384.07013036 g/mol | RDKit | |
| 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 |
| LogP | 2.8043400000000016 | RDKit |
| Molar Refractivity | 93.25060000000003 | RDKit |
