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Molecule
2-[(4-Methylphenyl)Sulfonyl]Ethanol
CAS: 22381-54-0 · C9H12O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22381-54-0
- Molecular Formula
- C9H12O3S
- Molecular Mass
- 200.26 g/mol
Identifiers
CAS Registry Number
22381-54-0
SMILES
Cc1ccc(S(=O)(=O)CCO)cc1
InChI Key
QJFIXBNLKARINT-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,10H,6-7H2,1H3
Names and Synonyms
- 2-[(4-Methylphenyl)Sulfonyl]Ethanol Systematic Name
- Ethanol, 2-[(4-methylphenyl)sulfonyl]- Synonym
- Ethanol, 2-(p-tolylsulfonyl)- Synonym
- 2-[(4-Methylphenyl)sulfonyl]ethanol Synonym
- 2-(p-Tolylsulfonyl)ethanol Synonym
- 2-(4-Methylphenylsulfonyl)ethanol Synonym
- 2-(4-Toluenesulfonyl)ethanol Synonym
- 4-Methylphenyl 2-hydroxyethyl sulfone Synonym
- NSC 70003 Synonym
- 2-(p-Methylphenylsulfonyl)ethanol Synonym
- 2-(4-Methylbenzenesulfonyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.259 g/mol | RDKit | |
| 200.252 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.76102 | RDKit |
| 0.761 | RDKit | |
| Molar Refractivity | 50.31760000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 200.050715244 g/mol | RDKit |
| Boiling Point | 168-170 °C @ 0.1 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 |
|---|
200 ppm
180
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120
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20
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.
External Resources
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MW = 200.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3S.
