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Molecule
5-Isoquinolinesulfonyl Chloride
CAS: 84468-15-5 · C9H6ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84468-15-5
- Molecular Formula
- C9H6ClNO2S
- Molecular Mass
- 227.67 g/mol
Identifiers
CAS Registry Number
84468-15-5
SMILES
O=S(=O)(Cl)c1cccc2cnccc12
InChI Key
WHIDHHUCCTYJKA-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
Names and Synonyms
- 5-Isoquinolinesulfonyl Chloride Systematic Name
- 5-Isoquinolinesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.67 g/mol | CAS Common Chemistry |
| 227.67200000000003 g/mol | RDKit | |
| 227.672 g/mol | RDKit | |
| 227.662 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC=2C=NC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=WHIDHHUCCTYJKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Isoquinolinesulfonyl 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.980777112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 227.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClNO2S.
