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Molecule
2-(Trifluoromethoxy)Benzenesulfonyl Isocyanate
CAS: 99722-81-3 · C8H4F3NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99722-81-3
- Molecular Formula
- C8H4F3NO4S
- Molecular Mass
- 267.18 g/mol
Identifiers
CAS Registry Number
99722-81-3
SMILES
O=C=NS(=O)(=O)c1ccccc1OC(F)(F)F
InChI Key
WBOGEOPCZKEEIM-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO4S/c9-8(10,11)16-6-3-1-2-4-7(6)17(14,15)12-5-13/h1-4H
Names and Synonyms
- 2-(Trifluoromethoxy)Benzenesulfonyl Isocyanate Systematic Name
- Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)- Synonym
- 2-(Trifluoromethoxy)benzenesulfonyl isocyanate Synonym
- 2-Trifluoromethoxyphenylsulfonyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.18 g/mol | CAS Common Chemistry |
| 267.18399999999997 g/mol | RDKit | |
| 267.184 g/mol | RDKit | |
| 267.177 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NS(=O)(=O)C=1C=CC=CC1OC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO4S/c9-8(10,11)16-6-3-1-2-4-7(6)17(14,15)12-5-13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WBOGEOPCZKEEIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethoxy)benzenesulfonyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.8 Ų | RDKit |
| LogP | 1.6097000000000001 | RDKit |
| 1.6097 | RDKit | |
| 1.45 | chempirical lib | |
| Molar Refractivity | 48.43230000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 266.981313268 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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MW = 267.18 g/mol. Edit any field — others recompute live.
