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Molecule
2-Thiophenesulfonyl Chloride
CAS: 16629-19-9 · C4H3ClO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16629-19-9
- Molecular Formula
- C4H3ClO2S2
- Molecular Mass
- 182.65 g/mol
Identifiers
CAS Registry Number
16629-19-9
SMILES
O=S(=O)(Cl)c1cccs1
InChI Key
VNNLHYZDXIBHKZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H
Names and Synonyms
- 2-Thiophenesulfonyl Chloride Systematic Name
- 2-Thiophenesulfonyl chloride Synonym
- 2-Thienylsulfonyl chloride Synonym
- 2-(Chlorosulfonyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.65 g/mol | CAS Common Chemistry |
| 182.65300000000002 g/mol | RDKit | |
| 182.653 g/mol | RDKit | |
| Boiling Point | 123-125 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VNNLHYZDXIBHKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | 2-Thiophenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6756 | RDKit |
| Molar Refractivity | 37.35780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.926299016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 182.65 g/mol. Edit any field — others recompute live.
