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Molecule
2-Thiophenecarboxylic Acid, 3-(Aminosulfonyl)-, Methyl Ester
CAS: 59337-93-8 · C6H7NO4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59337-93-8
- Molecular Formula
- C6H7NO4S2
- Molecular Mass
- 221.26 g/mol
Identifiers
CAS Registry Number
59337-93-8
SMILES
COC(=O)c1sccc1S(N)(=O)=O
InChI Key
PMXNPOJHBQDJKS-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Thiophenecarboxylic Acid, 3-(Aminosulfonyl)-, Methyl Ester Synonym
- 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester Synonym
- 3-Sulfamoyl-2-(methoxycarbonyl)thiophene Synonym
- Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate Synonym
- Methyl 3-sulfamoyl-2-thiophenecarboxylate Synonym
- 2-(Methoxycarbonyl)thiophene-3-sulfonamide Synonym
- 3-Sulfamoyl-thiophene-2-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.26 g/mol | CAS Common Chemistry |
| 221.25900000000001 g/mol | RDKit | |
| 221.259 g/mol | RDKit | |
| 223.138 g/mol | chempirical lib | |
| 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 |
| 86.46 Ų | RDKit | |
| LogP | 0.18210000000000026 | RDKit |
| 0.1821 | RDKit | |
| Molar Refractivity | 47.031700000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 220.981649704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 221.26 g/mol. Edit any field — others recompute live.
