Back to Search
Molecule
Propargyl Benzenesulfonate
CAS: 6165-75-9 · C9H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6165-75-9
- Molecular Formula
- C9H8O3S
- Molecular Mass
- 196.23 g/mol
Identifiers
CAS Registry Number
6165-75-9
SMILES
C#CCOS(=O)(=O)c1ccccc1
InChI Key
RAGBYXLIHQFIPK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
Names and Synonyms
- Propargyl Benzenesulfonate Synonym
- 2-Propyn-1-ol, 1-benzenesulfonate Synonym
- 2-Propyn-1-ol, benzenesulfonate Synonym
- 2-Propynyl benzenesulfonate Synonym
- Propargyl phenylsulfonate Synonym
- Propargyl benzenesulfonate Synonym
- Propargyl besylate Synonym
- 2-Propyn-1-yl benzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.23 g/mol | CAS Common Chemistry |
| 196.227 g/mol | RDKit | |
| 196.22 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2381 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(OCC#C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RAGBYXLIHQFIPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Propargyl benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.0251000000000001 | RDKit |
| 1.0251 | RDKit | |
| Molar Refractivity | 48.412800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 196.019415116 g/mol | RDKit |
| Boiling Point | 142-144 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 196.23 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
