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Molecule
2-Thiopheneethanol, 2-(4-Methylbenzenesulfonate)
CAS: 40412-06-4 · C13H14O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40412-06-4
- Molecular Formula
- C13H14O3S2
- Molecular Mass
- 282.39 g/mol
Identifiers
CAS Registry Number
40412-06-4
SMILES
Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChI Key
HLPRKWVEMYDPAU-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Thiopheneethanol, 2-(4-Methylbenzenesulfonate) Systematic Name
- 2-Thiopheneethanol, 2-(4-methylbenzenesulfonate) Synonym
- 2-Thiopheneethanol, 4-methylbenzenesulfonate Synonym
- 2-(2-Thienyl)ethyl toluene-p-sulfonate Synonym
- 2-Thiopheneethanol p-toluenesulfonate Synonym
- 2-(2-Thienyl)ethyl tosylate Synonym
- 2-(2-Thiophene)ethanol tosylate Synonym
- 2-Thiopheneethanol tosylate Synonym
- 2-(Thien-2-yl)ethyl 4-methylbenzenesulfonate Synonym
- 2-Thienylethyl p-toluenesulfonate Synonym
- 2-Thiophen-2-ylethyl 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.39 g/mol | CAS Common Chemistry |
| 282.38599999999997 g/mol | RDKit | |
| 282.386 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.004520000000002 | RDKit |
| 3.0045 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 72.33980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 282.03843630800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 282.39 g/mol. Edit any field — others recompute live.
