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2-[(4-Methylphenyl)Sulfonyl]Ethanol
CAS: 22381-54-0 | C9H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22381-54-0
Molecular Formula:
C9H12O3S
Molecular Mass:
200.26 g/mol
Names and Synonyms:
2-[(4-Methylphenyl)Sulfonyl]Ethanol
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
Ethanol, 2-(p-tolylsulfonyl)-
2-[(4-Methylphenyl)sulfonyl]ethanol
2-(p-Tolylsulfonyl)ethanol
2-(4-Methylphenylsulfonyl)ethanol
2-(4-Toluenesulfonyl)ethanol
4-Methylphenyl 2-hydroxyethyl sulfone
NSC 70003
2-(p-Methylphenylsulfonyl)ethanol
2-(4-Methylbenzenesulfonyl)ethan-1-ol
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)CCO)cc1
InChI:
InChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,10H,6-7H2,1H3
Key Properties
Boiling Point
168-170 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
57 °C
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 | 200.26 g/mol | CAS Common Chemistry |
| 200.259 g/mol | RDKit | |
| 200.050715244 g/mol | RDKit | |
| Boiling Point | 168-170 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,10H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJFIXBNLKARINT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 2-[(4-Methylphenyl)sulfonyl]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.76102 | RDKit |
| Molar Refractivity | 50.31760000000003 | RDKit |
