Back to Search
Molecule
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
Identifiers
CAS Registry Number
18494-87-6
SMILES
O=S(=O)(Cl)c1csc2ccccc12
InChI Key
WYYRQMZTUXFUTC-UHFFFAOYSA-N
InChI
InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H
Names and Synonyms
- Benzo[B]Thiophene-3-Sulfonyl Chloride Common Name
- Benzo[b]thiophene-3-sulfonyl chloride Synonym
- 1-Benzothiophene-3-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.71 g/mol | CAS Common Chemistry |
| 232.713 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 |
| 2.8288 | RDKit | |
| Molar Refractivity | 54.86380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.94194908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 232.71 g/mol. Edit any field — others recompute live.
