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Benzoic Acid, 5-(Aminosulfonyl)-2-Methoxy-, Ethyl Ester
CAS: 33045-53-3 | C10H13NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33045-53-3
Molecular Formula:
C10H13NO5S
Molecular Mass:
259.28 g/mol
Names and Synonyms:
Benzoic Acid, 5-(Aminosulfonyl)-2-Methoxy-, Ethyl Ester
Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, ethyl ester
o-Anisic acid, 5-sulfamoyl-, ethyl ester
Ethyl 2-methoxy-5-sulfonamidobenzoate
Ethyl 2-methoxy-5-sulfamoylbenzoate
Ethyl 5-(aminosulfonyl)-2-methoxybenzoate
Identifiers:
SMILES:
CCOC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChI:
InChI=1S/C10H13NO5S/c1-3-16-10(12)8-6-7(17(11,13)14)4-5-9(8)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14)
Key Properties
Melting Point
148-151 °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 | 259.28 g/mol | CAS Common Chemistry |
| 259.28299999999996 g/mol | RDKit | |
| 259.051443516 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(=CC=C1OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO5S/c1-3-16-10(12)8-6-7(17(11,13)14)4-5-9(8)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQSFLXDMGBSJKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.69000000000001 Ų | RDKit |
| LogP | 0.5193000000000002 | RDKit |
| Molar Refractivity | 60.32370000000003 | RDKit |
