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Molecule
4-(Methylsulfonyl)Phenol
CAS: 14763-60-1 · C7H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14763-60-1
- Molecular Formula
- C7H8O3S
- Molecular Mass
- 172.20 g/mol
Identifiers
CAS Registry Number
14763-60-1
SMILES
CS(=O)(=O)c1ccc(O)cc1
InChI Key
KECCFSZFXLAGJS-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3
Names and Synonyms
- 4-(Methylsulfonyl)Phenol Synonym
- Phenol, 4-(methylsulfonyl)- Synonym
- Phenol, p-(methylsulfonyl)- Synonym
- 4-(Methylsulfonyl)phenol Synonym
- 4-Hydroxyphenyl methyl sulfone Synonym
- p-(Methylsulfonyl)phenol Synonym
- p-Hydroxyphenyl methyl sulfone Synonym
- 4-(Methanesulfonyl)phenol Synonym
- p-(Methanesulfonyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.20 g/mol | CAS Common Chemistry |
| 172.205 g/mol | RDKit | |
| 172.198 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KECCFSZFXLAGJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 4-(Methylsulfonyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.7957000000000001 | RDKit |
| 0.7957 | RDKit | |
| Molar Refractivity | 41.21660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.019415116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 172.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3S.
