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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 Weight:
152.17100000000002 g/mol
Names and Synonyms:
3-(Methylsulfonyl)Propanoic Acid
Propanoic acid, 3-(methylsulfonyl)-
Propionic acid, 3-(methylsulfonyl)-
3-(Methylsulfonyl)propanoic acid
3-(Methylsulfonyl)propionic acid
3-Methanesulfonylpropanoic acid
Identifiers:
SMILES:
CS(=O)(=O)CCC(=O)O
InChI:
InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CCS(=O)(=O)C | Legacy Database | |
| cas-inchi | InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6) | Legacy Database | |
| cas-inchi-key | InChIKey=ODUCCTTZGHSNKX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 105 °C | Legacy Database | |
| cas-name | 3-(Methylsulfonyl)propanoic acid | Legacy Database | |
| LogP | -0.4942999999999998 | RDKit | |
| Molecular | Molecular Weight | 152.17100000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.014329736 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 71.44 Ų | RDKit |
| Molar | Molar Refractivity | 31.96359999999999 | RDKit |
