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Molecule
3-Butynyl P-Toluenesulfonate
CAS: 23418-85-1 · C11H12O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23418-85-1
- Molecular Formula
- C11H12O3S
- Molecular Mass
- 224.28 g/mol
Identifiers
CAS Registry Number
23418-85-1
SMILES
C#CCCOS(=O)(=O)c1ccc(C)cc1
InChI Key
STOASOOVVADOKH-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Butynyl P-Toluenesulfonate Systematic Name
- 3-Butyn-1-ol, 1-(4-methylbenzenesulfonate) Synonym
- 3-Butyn-1-ol, p-toluenesulfonate Synonym
- 3-Butyn-1-ol, 4-methylbenzenesulfonate Synonym
- 4-p-Tolylsulfonyloxy-1-butyne Synonym
- 3-Butyn-1-yl p-toluenesulfonate Synonym
- 3-Butyn-1-yl p-tosylate Synonym
- 3-Butynyl tosylate Synonym
- 3-Butynyl 4-methylbenzenesulfonate Synonym
- 3-Butyn-1-ol tosylate Synonym
- 3-Butynyl p-toluenesulfonate Synonym
- 4-Methylbenzenesulfonic acid 3-butynyl ester Synonym
- Toluene-4-sulfonic acid but-3-ynyl ester Synonym
- NSC 116062 Synonym
- 4-(Tosyloxy)-1-butyne Synonym
- 3-Butyn-1-yl tosylate Synonym
- 3-Butynyl 4-toluenesulfonate Synonym
- Homopropargyl tosylate Synonym
- 3-Butyn-1-yl 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.28 g/mol | CAS Common Chemistry |
| 224.281 g/mol | RDKit | |
| 224.274 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.7236200000000002 | RDKit |
| 1.7236 | RDKit | |
| Molar Refractivity | 57.76680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 224.050715244 g/mol | RDKit |
| Boiling Point | 90 °C @ 10-14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 224.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3S.
