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Methyl 2-(Aminosulfonyl)Benzoate
CAS: 57683-71-3 | C8H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57683-71-3
Molecular Formula:
C8H9NO4S
Molecular Mass:
215.23 g/mol
Names and Synonyms:
Methyl 2-(Aminosulfonyl)Benzoate
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
Methyl 2-sulfamoylbenzoate
Benzoic acid, o-sulfamoyl-, methyl ester
Methyl 2-(aminosulfonyl)benzoate
2-(Methoxycarbonyl)benzenesulfonamide
2-(Carbomethoxy)benzenesulfonamide
Methyl o-sulfamoylbenzoate
2-Sulfamoyl-benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccccc1S(N)(=O)=O
InChI:
InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
Key Properties
Melting Point
123-125 °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 | 215.23 g/mol | CAS Common Chemistry |
| 215.22999999999996 g/mol | RDKit | |
| 215.025228768 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-125 °C | CAS Common Chemistry |
| Name | Methyl 2-(aminosulfonyl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.46000000000001 Ų | RDKit |
| LogP | 0.12060000000000015 | RDKit |
| Molar Refractivity | 49.15470000000002 | RDKit |
