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3-Butynyl P-Toluenesulfonate
CAS: 23418-85-1 | C11H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23418-85-1
Molecular Formula:
C11H12O3S
Molecular Mass:
224.28 g/mol
Names and Synonyms:
3-Butynyl P-Toluenesulfonate
3-Butyn-1-ol, 1-(4-methylbenzenesulfonate)
3-Butyn-1-ol, p-toluenesulfonate
3-Butyn-1-ol, 4-methylbenzenesulfonate
4-p-Tolylsulfonyloxy-1-butyne
3-Butyn-1-yl p-toluenesulfonate
3-Butyn-1-yl p-tosylate
3-Butynyl tosylate
3-Butynyl 4-methylbenzenesulfonate
3-Butyn-1-ol tosylate
3-Butynyl p-toluenesulfonate
4-Methylbenzenesulfonic acid 3-butynyl ester
Toluene-4-sulfonic acid but-3-ynyl ester
NSC 116062
4-(Tosyloxy)-1-butyne
3-Butyn-1-yl tosylate
3-Butynyl 4-toluenesulfonate
Homopropargyl tosylate
3-Butyn-1-yl 4-methylbenzenesulfonate
Identifiers:
SMILES:
C#CCCOS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3
Key Properties
Boiling Point
90 °C @ Press: 10-14 Torr
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 | 224.28 g/mol | CAS Common Chemistry |
| 224.281 g/mol | RDKit | |
| 224.050715244 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 10-14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCCC#C)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STOASOOVVADOKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Butynyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.7236200000000002 | RDKit |
| Molar Refractivity | 57.76680000000003 | RDKit |
