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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
Names and Synonyms:
5-Isoquinolinesulfonyl Chloride
5-Isoquinolinesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc2cnccc12
InChI:
InChI=1S/C9H6ClNO2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
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=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 | RDKit |
