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Molecule
Acetic Acid, 2-(Methylsulfonyl)-, Ethyl Ester
CAS: 4455-15-6 · C5H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4455-15-6
- Molecular Formula
- C5H10O4S
- Molecular Mass
- 166.20 g/mol
Identifiers
CAS Registry Number
4455-15-6
SMILES
CCOC(=O)CS(C)(=O)=O
InChI Key
OCCWQCYBCZADCE-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
Names and Synonyms
- Acetic Acid, 2-(Methylsulfonyl)-, Ethyl Ester Systematic Name
- Acetic acid, 2-(methylsulfonyl)-, ethyl ester Synonym
- Acetic acid, (methylsulfonyl)-, ethyl ester Synonym
- Ethyl (methylsulfonyl)acetate Synonym
- (Methylsulfonyl)acetic acid ethyl ester Synonym
- Ethyl 2-methylsulfonylacetate Synonym
- Ethyl methanesulfonylacetate Synonym
- NSC 227886 Synonym
- Ethyl 2-(methanesulfonyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.20 g/mol | CAS Common Chemistry |
| 166.19799999999998 g/mol | RDKit | |
| 166.198 g/mol | RDKit | |
| 166.191 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)CS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCCWQCYBCZADCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-(methylsulfonyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | -0.4058999999999999 | RDKit |
| -0.4059 | RDKit | |
| Molar Refractivity | 36.3438 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 166.0299798 g/mol | RDKit |
| Boiling Point | 122 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.20 g/mol. Edit any field — others recompute live.
