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Molecule
3-(Methylsulfonyl)Propanoic Acid
CAS: 645-83-0 · C4H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 645-83-0
- Molecular Formula
- C4H8O4S
- Molecular Mass
- 152.17 g/mol
Identifiers
CAS Registry Number
645-83-0
SMILES
CS(=O)(=O)CCC(=O)O
InChI Key
ODUCCTTZGHSNKX-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
Names and Synonyms
- 3-(Methylsulfonyl)Propanoic Acid Synonym
- Propanoic acid, 3-(methylsulfonyl)- Synonym
- Propionic acid, 3-(methylsulfonyl)- Synonym
- 3-(Methylsulfonyl)propanoic acid Synonym
- 3-(Methylsulfonyl)propionic acid Synonym
- 3-Methanesulfonylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.17 g/mol | CAS Common Chemistry |
| 152.17100000000002 g/mol | RDKit | |
| 152.171 g/mol | RDKit | |
| 152.164 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ODUCCTTZGHSNKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 3-(Methylsulfonyl)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | -0.4942999999999998 | RDKit |
| -0.4943 | RDKit | |
| Molar Refractivity | 31.96359999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 152.014329736 g/mol | RDKit |
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 = 152.17 g/mol. Edit any field — others recompute live.
