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2-Methoxy-5-(Methylsulfonyl)Benzoic Acid
CAS: 50390-76-6 | C9H10O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50390-76-6
Molecular Formula:
C9H10O5S
Molecular Mass:
230.24 g/mol
Names and Synonyms:
2-Methoxy-5-(Methylsulfonyl)Benzoic Acid
Benzoic acid, 2-methoxy-5-(methylsulfonyl)-
2-Methoxy-5-(methylsulfonyl)benzoic acid
6-Methoxy-3-methylsulfonylbenzoic acid
5-Methylsulfonyl-2-methoxybenzoic acid
2-Methoxy-5-methylsulphonylbenzoic acid
Identifiers:
SMILES:
COc1ccc(S(C)(=O)=O)cc1C(=O)O
InChI:
InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
Key Properties
Melting Point
190 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.24 g/mol | CAS Common Chemistry |
| 230.24099999999999 g/mol | RDKit | |
| 230.02489442 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1OC)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BXWLVQXAFBWKSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | 2-Methoxy-5-(methylsulfonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 0.7968999999999999 | RDKit |
| Molar Refractivity | 53.06310000000002 | RDKit |
