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(Methylsulfonyl)Acetic Acid
CAS: 2516-97-4 | C3H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2516-97-4
Molecular Formula:
C3H6O4S
Molecular Weight:
138.144 g/mol
Names and Synonyms:
(Methylsulfonyl)Acetic Acid
2-Methanesulfonylacetic acid
Methanesulfonylacetic acid
(Methylsulfonyl)acetic acid
Mesylacetic acid
2-(Methylsulfonyl)acetic acid
Acetic acid, (methylsulfonyl)-
Acetic acid, 2-(methylsulfonyl)-
Identifiers:
SMILES:
CS(=O)(=O)CC(=O)O
InChI:
InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CS(=O)(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=NYEHUAQIJXERLP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115 °C None | Legacy Database |
| cas-name | (Methylsulfonyl)acetic acid None | Legacy Database |
| LogP | -0.8844000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.998679672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 71.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.34659999999999 | RDKit |
