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Chlorosulfonyl Isocyanate
CAS: 1189-71-5 | CClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1189-71-5
Molecular Formula:
CClNO3S
Molecular Weight:
141.535 g/mol
Names and Synonyms:
Chlorosulfonyl Isocyanate
Sulfuryl chloride isocyanate
Isocyanic acid, anhydride with chlorosulfonic acid
Chlorosulfuric acid, anhydride with isocyanic acid
Isocyanic acid, anhydride with chlorosulfuric acid
Chlorosulfonyl isocyanate
N-Chlorosulfonyl isocyanate
Chlorsulfonyl isocyanate
CSI
Sulfonyl chloride isocyanate
Sulfurisocyanatidic chloride
Chlorosulfonamide isocyanate
[(Chlorosulfonyl)imino]methanone
Identifiers:
SMILES:
O=C=NS(=O)(=O)Cl
InChI:
InChI=1S/CClNO3S/c2-7(5,6)3-1-4
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.535 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.92874154 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.19419999999999993 | RDKit |
| molecular_mass | 141.54 g/mol | Legacy Database |
| density | 1.63 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chlorosulfonyl_isocyanate None | Legacy Database |
| cas-boiling-point | 107 °C None | Legacy Database |
| cas-canonical-smile | O=C=NS(=O)(=O)Cl None | Legacy Database |
| cas-density | 1.626 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/CClNO3S/c2-7(5,6)3-1-4 None | Legacy Database |
| cas-inchi-key | InChIKey=WRJWRGBVPUUDLA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -44 °C None | Legacy Database |
| cas-name | Chlorosulfonyl isocyanate None | Legacy Database |
| wikipedia-name | Chlorosulfonyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.8943 | RDKit |
