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Molecule
Methyl 3-(Chlorosulfonyl)-2-Thiophenecarboxylate
CAS: 59337-92-7 · C6H5ClO4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59337-92-7
- Molecular Formula
- C6H5ClO4S2
- Molecular Mass
- 240.69 g/mol
Identifiers
CAS Registry Number
59337-92-7
SMILES
COC(=O)c1sccc1S(=O)(=O)Cl
InChI Key
PJVJBDAUWILEOG-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3
Names and Synonyms
- Methyl 3-(Chlorosulfonyl)-2-Thiophenecarboxylate Synonym
- 2-Thiophenecarboxylic acid, 3-(chlorosulfonyl)-, methyl ester Synonym
- Methyl 3-(chlorosulfonyl)-2-thiophenecarboxylate Synonym
- 3-(Chlorosulfonyl)-2-(methoxycarbonyl)thiophene Synonym
- 2-(Carbomethoxy)thiophene-3-sulfonyl chloride Synonym
- 2-Methoxycarbonyl-3-thiophenesulfonyl chloride Synonym
- 3-Chlorosulfonylthiophene-2-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.69 g/mol | CAS Common Chemistry |
| 240.68900000000002 g/mol | RDKit | |
| 240.689 g/mol | RDKit | |
| 242.565 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1SC=CC1S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJVJBDAUWILEOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Methyl 3-(chlorosulfonyl)-2-thiophenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 1.4622000000000002 | RDKit |
| 1.4622 | RDKit | |
| 1.42 | chempirical lib | |
| Molar Refractivity | 48.69730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 239.93177832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 240.69 g/mol. Edit any field — others recompute live.
