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Molecule
3-Methyl-8-Quinolinesulfonyl Chloride
CAS: 74863-82-4 · C10H8ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74863-82-4
- Molecular Formula
- C10H8ClNO2S
- Molecular Mass
- 241.70 g/mol
Identifiers
CAS Registry Number
74863-82-4
SMILES
Cc1cnc2c(S(=O)(=O)Cl)cccc2c1
InChI Key
XCMAYGDQKTWICK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8ClNO2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-6H,1H3
Names and Synonyms
- 3-Methyl-8-Quinolinesulfonyl Chloride Systematic Name
- 8-Quinolinesulfonyl chloride, 3-methyl- Synonym
- 3-Methyl-8-quinolinesulfonyl chloride Synonym
- 8-Chlorosulfonyl-3-methylquinoline Synonym
- 3-Methyl-8-quinolinesulphonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.70 g/mol | CAS Common Chemistry |
| 241.699 g/mol | RDKit | |
| 241.689 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC2=CC(=CN=C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClNO2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCMAYGDQKTWICK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-8-quinolinesulfonyl 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 | 47.03 Ų | RDKit |
| LogP | 2.47072 | RDKit |
| 2.4707 | RDKit | |
| Molar Refractivity | 59.51880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 240.996427176 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
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MW = 241.70 g/mol. Edit any field — others recompute live.
