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5-(Ethylsulfonyl)-2-Methoxybenzoic Acid
CAS: 4840-63-5 | C10H12O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4840-63-5
Molecular Formula:
C10H12O5S
Molecular Mass:
244.27 g/mol
Names and Synonyms:
5-(Ethylsulfonyl)-2-Methoxybenzoic Acid
Benzoic acid, 5-(ethylsulfonyl)-2-methoxy-
o-Anisic acid, 5-(ethylsulfonyl)-
5-(Ethylsulfonyl)-2-methoxybenzoic acid
2-Methoxy-5-(ethylsulfonyl)benzoic acid
3-Ethylsulfonyl-6-methoxybenzoic acid
2-Methoxy-5-ethylsulphonyl benzoic acid
Identifiers:
SMILES:
CCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChI:
InChI=1S/C10H12O5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
Key Properties
Melting Point
124.0-125.5 °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 | 244.27 g/mol | CAS Common Chemistry |
| 244.26799999999997 g/mol | RDKit | |
| 244.040544484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1OC)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NBFYWQQYIJTQQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.0-125.5 °C | CAS Common Chemistry |
| Name | 5-(Ethylsulfonyl)-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 1.187 | RDKit |
| Molar Refractivity | 57.680100000000024 | RDKit |
