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Molecule
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 Mass
- 141.54 g/mol
Identifiers
CAS Registry Number
1189-71-5
SMILES
O=C=NS(=O)(=O)Cl
InChI Key
WRJWRGBVPUUDLA-UHFFFAOYSA-N
InChI
InChI=1S/CClNO3S/c2-7(5,6)3-1-4
Names and Synonyms
- Chlorosulfonyl Isocyanate Synonym
- Sulfuryl chloride isocyanate Synonym
- Isocyanic acid, anhydride with chlorosulfonic acid Synonym
- Chlorosulfuric acid, anhydride with isocyanic acid Synonym
- Isocyanic acid, anhydride with chlorosulfuric acid Synonym
- Chlorosulfonyl isocyanate Synonym
- N-Chlorosulfonyl isocyanate Synonym
- Chlorsulfonyl isocyanate Synonym
- CSI Synonym
- Sulfonyl chloride isocyanate Synonym
- Sulfurisocyanatidic chloride Synonym
- Chlorosulfonamide isocyanate Synonym
- [(Chlorosulfonyl)imino]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.54 g/mol | CAS Common Chemistry |
| 141.535 g/mol | RDKit | |
| 141.525 g/mol | chempirical lib | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.626 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorosulfonyl_isocyanate | CAS Common Chemistry |
| Boiling Point | 107 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NS(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CClNO3S/c2-7(5,6)3-1-4 | CAS Common Chemistry |
| InChI Key | InChIKey=WRJWRGBVPUUDLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44 °C | CAS Common Chemistry |
| Name | Chlorosulfonyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.57 Ų | RDKit |
| LogP | -0.19419999999999993 | RDKit |
| -0.1942 | RDKit | |
| Molar Refractivity | 22.8943 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.92874154 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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Quick conversion
MW = 141.54 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
