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4-Amino-5-(Ethylsulfonyl)-2-Methoxybenzoic Acid
CAS: 71675-87-1 | C10H13NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71675-87-1
Molecular Formula:
C10H13NO5S
Molecular Mass:
259.28 g/mol
Names and Synonyms:
4-Amino-5-(Ethylsulfonyl)-2-Methoxybenzoic Acid
Benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-
4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid
2-Methoxy-4-amino-5-ethylsulfonyl benzoic acid
Identifiers:
SMILES:
CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N
InChI:
InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 259.28 g/mol | CAS Common Chemistry |
| 259.28299999999996 g/mol | RDKit | |
| 259.051443516 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(N)=CC1OC)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OJVNCXHGGYYOPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.69 Ų | RDKit |
| LogP | 0.7692000000000001 | RDKit |
| Molar Refractivity | 62.09250000000002 | RDKit |
