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2-Thiopheneethanol, 2-(4-Methylbenzenesulfonate)
CAS: 40412-06-4 | C13H14O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40412-06-4
Molecular Formula:
C13H14O3S2
Molecular Mass:
282.39 g/mol
Names and Synonyms:
2-Thiopheneethanol, 2-(4-Methylbenzenesulfonate)
2-Thiopheneethanol, 2-(4-methylbenzenesulfonate)
2-Thiopheneethanol, 4-methylbenzenesulfonate
2-(2-Thienyl)ethyl toluene-p-sulfonate
2-Thiopheneethanol p-toluenesulfonate
2-(2-Thienyl)ethyl tosylate
2-(2-Thiophene)ethanol tosylate
2-Thiopheneethanol tosylate
2-(Thien-2-yl)ethyl 4-methylbenzenesulfonate
2-Thienylethyl p-toluenesulfonate
2-Thiophen-2-ylethyl 4-methylbenzenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChI:
InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
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 | 282.39 g/mol | CAS Common Chemistry |
| 282.38599999999997 g/mol | RDKit | |
| 282.03843630800003 g/mol | RDKit | |
| 282.386 g/mol | RDKit | |
| 371.206 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCCC=1SC=CC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLPRKWVEMYDPAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiopheneethanol, 2-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| 17 | chempirical lib | |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| 75.37 Ų | chempirical lib | |
| LogP | 3.004520000000002 | RDKit |
| 3.0045 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 72.33980000000004 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.33 | chempirical lib |
