Back to Search
Benzo[B]Thiophene-3-Sulfonyl Chloride
CAS: 18494-87-6 | C8H5ClO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18494-87-6
Molecular Formula:
C8H5ClO2S2
Molecular Mass:
232.71 g/mol
Names and Synonyms:
Benzo[B]Thiophene-3-Sulfonyl Chloride
Benzo[b]thiophene-3-sulfonyl chloride
1-Benzothiophene-3-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1csc2ccccc12
InChI:
InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H
Key Properties
Melting Point
90 °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 | 232.71 g/mol | CAS Common Chemistry |
| 232.713 g/mol | RDKit | |
| 231.94194908 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CSC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=WYYRQMZTUXFUTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophene-3-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.828800000000001 | RDKit |
| Molar Refractivity | 54.86380000000001 | RDKit |
