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Benzenesulfonyl Isocyanate
CAS: 2845-62-7 | C7H5NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2845-62-7
Molecular Formula:
C7H5NO3S
Molecular Mass:
183.19 g/mol
Names and Synonyms:
Benzenesulfonyl Isocyanate
Benzenesulfonyl isocyanate
Benzenesulfonic acid, anhydride with isocyanic acid
Sulfone, isocyanato phenyl
Isocyanic acid, anhydride with benzenesulfonic acid
Phenylsulfonyl isocyanate
Identifiers:
SMILES:
O=C=NS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H
Key Properties
Boiling Point
79-83 °C @ Press: 0.7 Torr
CAS Common Chemistry
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 | 183.19 g/mol | CAS Common Chemistry |
| 183.18800000000002 g/mol | RDKit | |
| 182.99901402 g/mol | RDKit | |
| Boiling Point | 79-83 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NS(=O)(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=UJYAZVSPFMJCLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.57 Ų | RDKit |
| LogP | 0.7111000000000001 | RDKit |
| Molar Refractivity | 41.74930000000002 | RDKit |
