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Phenyl Methanesulfonate
CAS: 16156-59-5 | C7H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16156-59-5
Molecular Formula:
C7H8O3S
Molecular Mass:
172.20 g/mol
Names and Synonyms:
Phenyl Methanesulfonate
Methanesulfonic acid, phenyl ester
Phenyl methanesulfonate
Phenyl mesylate
NSC 243664
Phenoxy methyl sulfone
Identifiers:
SMILES:
CS(=O)(=O)Oc1ccccc1
InChI:
InChI=1S/C7H8O3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Melting Point
61.5 °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 | 172.20 g/mol | CAS Common Chemistry |
| 172.205 g/mol | RDKit | |
| 172.019415116 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXVUCMFEGJUVTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | Phenyl methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.0250000000000001 | RDKit |
| Molar Refractivity | 41.91380000000002 | RDKit |
