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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
Names and Synonyms:
2-Thiophenesulfonyl Chloride
2-Thiophenesulfonyl chloride
2-Thienylsulfonyl chloride
2-(Chlorosulfonyl)thiophene
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccs1
InChI:
InChI=1S/C4H3ClO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H
Key Properties
Boiling Point
123-125 °C
CAS Common Chemistry
Melting Point
28 °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 | 182.65 g/mol | CAS Common Chemistry |
| 182.65300000000002 g/mol | RDKit | |
| 181.926299016 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 | RDKit |
