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Benzoic Acid, 2-Methoxy-5-(Methylsulfonyl)-, Methyl Ester
CAS: 63484-12-8 | C10H12O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63484-12-8
Molecular Formula:
C10H12O5S
Molecular Mass:
244.27 g/mol
Names and Synonyms:
Benzoic Acid, 2-Methoxy-5-(Methylsulfonyl)-, Methyl Ester
Benzoic acid, 2-methoxy-5-(methylsulfonyl)-, methyl ester
Methyl 2-methoxy-5-(methylsulfonyl)benzoate
Identifiers:
SMILES:
COC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChI:
InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3
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(OC)C1=CC(=CC=C1OC)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSRPTFIZJVCPPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-methoxy-5-(methylsulfonyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.8853000000000001 | RDKit |
| Molar Refractivity | 57.443300000000036 | RDKit |
