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Molecule
2,4,6-Triisopropylbenzenesulfonyl Azide
CAS: 36982-84-0 · C15H23N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36982-84-0
- Molecular Formula
- C15H23N3O2S
- Molecular Mass
- 309.44 g/mol
Identifiers
CAS Registry Number
36982-84-0
SMILES
CC(C)c1cc(C(C)C)c(S(=O)(=O)N=[N+]=[N-])c(C(C)C)c1
InChI Key
AEMWUHCKKDPRSK-UHFFFAOYSA-N
InChI
InChI=1S/C15H23N3O2S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)21(19,20)18-17-16/h7-11H,1-6H3
Names and Synonyms
- 2,4,6-Triisopropylbenzenesulfonyl Azide Systematic Name
- Benzenesulfonyl azide, 2,4,6-tris(1-methylethyl)- Synonym
- 2,4,6-Tris(1-methylethyl)benzenesulfonyl azide Synonym
- 2,4,6-Triisopropylphenylsulfonyl azide Synonym
- 2,4,6-Triisopropylbenzenesulfonyl azide Synonym
- Trisyl azide Synonym
- 2,4,6-Tris(isopropyl)benzenesulfonyl azide Synonym
- NSC 646156 Synonym
- 2,4,6-Tris(propan-2-yl)benzene-1-sulfonyl azide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.44 g/mol | CAS Common Chemistry |
| 309.435 g/mol | RDKit | |
| 309.428 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Triisopropylbenzenesulfonyl_azide | CAS Common Chemistry |
| Canonical SMILES | [N-]=[N+]=NS(=O)(=O)C=1C(=CC(=CC1C(C)C)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H23N3O2S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)21(19,20)18-17-16/h7-11H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEMWUHCKKDPRSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trisyl azide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.9 Ų | RDKit |
| LogP | 5.055800000000005 | RDKit |
| 5.0558 | RDKit | |
| Molar Refractivity | 85.04080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 309.151097976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 309.44 g/mol. Edit any field — others recompute live.
