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Molecule
(Methylsulfonyl)Acetic Acid
CAS: 2516-97-4 · C3H6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2516-97-4
- Molecular Formula
- C3H6O4S
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
2516-97-4
SMILES
CS(=O)(=O)CC(=O)O
InChI Key
NYEHUAQIJXERLP-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
Names and Synonyms
- (Methylsulfonyl)Acetic Acid Common Name
- Acetic acid, 2-(methylsulfonyl)- Synonym
- Acetic acid, (methylsulfonyl)- Synonym
- 2-(Methylsulfonyl)acetic acid Synonym
- Mesylacetic acid Synonym
- (Methylsulfonyl)acetic acid Synonym
- Methanesulfonylacetic acid Synonym
- 2-Methanesulfonylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.144 g/mol | RDKit | |
| 138.137 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=NYEHUAQIJXERLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | (Methylsulfonyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | -0.8844000000000001 | RDKit |
| -0.8844 | RDKit | |
| Molar Refractivity | 27.34659999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 137.998679672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
80
60
40
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 = 138.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O4S.
