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8-Quinolinesulfonyl Chloride
CAS: 18704-37-5 | C9H6ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18704-37-5
Molecular Formula:
C9H6ClNO2S
Molecular Mass:
227.67 g/mol
Names and Synonyms:
8-Quinolinesulfonyl Chloride
8-Quinolinesulfonyl chloride
8-Chlorosulfonyl-1-benzazine
8-Quinolylsulfonyl chloride
Quinoline-8-sulfonic acid chloride
8-Quinolinylsulfonyl chloride
8-Chinolinsulfonyl chloride
NSC 91506
8-Chlorosulfonylquinoline
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc2cccnc12
InChI:
InChI=1S/C9H6ClNO2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
Key Properties
Melting Point
124-126 °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 | 227.67 g/mol | CAS Common Chemistry |
| 227.67200000000003 g/mol | RDKit | |
| 226.980777112 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC2=CC=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=JUYUYCIJACTHMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C | CAS Common Chemistry |
| Name | 8-Quinolinesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 2.1623 | RDKit |
| Molar Refractivity | 54.78180000000002 | RDKit |
