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Molecule
Methyl 5-(Ethylsulfonyl)-2-Methoxybenzoate
CAS: 62140-67-4 · C11H14O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62140-67-4
- Molecular Formula
- C11H14O5S
- Molecular Mass
- 258.29 g/mol
Identifiers
CAS Registry Number
62140-67-4
SMILES
CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1
InChI Key
UUARTHQJSZTOEM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3
Names and Synonyms
- Methyl 5-(Ethylsulfonyl)-2-Methoxybenzoate Synonym
- Benzoic acid, 5-(ethylsulfonyl)-2-methoxy-, methyl ester Synonym
- Methyl 5-(ethylsulfonyl)-2-methoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.29 g/mol | CAS Common Chemistry |
| 258.29499999999996 g/mol | RDKit | |
| 258.295 g/mol | RDKit | |
| 258.288 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1OC)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUARTHQJSZTOEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-(ethylsulfonyl)-2-methoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 1.2754 | RDKit |
| Molar Refractivity | 62.06030000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 258.056194548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 258.29 g/mol. Edit any field — others recompute live.
