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2-Thiophenecarboxylic Acid, 3-(Aminosulfonyl)-, Methyl Ester
CAS: 59337-93-8 | C6H7NO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59337-93-8
Molecular Formula:
C6H7NO4S2
Molecular Mass:
221.26 g/mol
Names and Synonyms:
2-Thiophenecarboxylic Acid, 3-(Aminosulfonyl)-, Methyl Ester
2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester
3-Sulfamoyl-2-(methoxycarbonyl)thiophene
Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate
Methyl 3-sulfamoyl-2-thiophenecarboxylate
2-(Methoxycarbonyl)thiophene-3-sulfonamide
3-Sulfamoyl-thiophene-2-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1sccc1S(N)(=O)=O
InChI:
InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10)
Key Properties
Melting Point
123-124 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 221.26 g/mol | CAS Common Chemistry |
| 221.25900000000001 g/mol | RDKit | |
| 220.981649704 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=CC1S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PMXNPOJHBQDJKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.46000000000001 Ų | RDKit |
| LogP | 0.18210000000000026 | RDKit |
| Molar Refractivity | 47.031700000000015 | RDKit |
