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5-Chloro-3-Methylbenzo[B]Thiophene-2-Sulfonyl Chloride
CAS: 166964-33-6 | C9H6Cl2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
166964-33-6
Molecular Formula:
C9H6Cl2O2S2
Molecular Mass:
281.19 g/mol
Names and Synonyms:
5-Chloro-3-Methylbenzo[B]Thiophene-2-Sulfonyl Chloride
Benzo[b]thiophene-2-sulfonyl chloride, 5-chloro-3-methyl-
5-Chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride
5-Chloro-2-(chlorosulfonyl)-3-methylbenzo[b]thiophene
5-Chloro-3-methyl-2-benzo[b]thiophenesulfonyl chloride
5-Chloro-3-methylbenzothiophene-2-sulfonyl chloride
5-Chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
Identifiers:
SMILES:
Cc1c(S(=O)(=O)Cl)sc2ccc(Cl)cc12
InChI:
InChI=1S/C9H6Cl2O2S2/c1-5-7-4-6(10)2-3-8(7)14-9(5)15(11,12)13/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.19 g/mol | CAS Common Chemistry |
| 281.185 g/mol | RDKit | |
| 279.918626792 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1SC=2C=CC(Cl)=CC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H6Cl2O2S2/c1-5-7-4-6(10)2-3-8(7)14-9(5)15(11,12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLTUANWNGKWRQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.7906200000000014 | RDKit |
| Molar Refractivity | 64.61080000000003 | RDKit |
