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3H-Diazirine-3-Ethanol, 3-Methyl-, 3-(4-Methylbenzenesulfonate)
CAS: 25055-84-9 | C11H14N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25055-84-9
Molecular Formula:
C11H14N2O3S
Molecular Mass:
254.31 g/mol
Names and Synonyms:
3H-Diazirine-3-Ethanol, 3-Methyl-, 3-(4-Methylbenzenesulfonate)
3H-Diazirine-3-ethanol, 3-methyl-, 3-(4-methylbenzenesulfonate)
3H-Diazirine-3-ethanol, 3-methyl-, p-toluenesulfonate (ester)
3H-Diazirine-3-ethanol, 3-methyl-, 4-methylbenzenesulfonate (ester)
2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzene-1-sulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCCC2(C)N=N2)cc1
InChI:
InChI=1S/C11H14N2O3S/c1-9-3-5-10(6-4-9)17(14,15)16-8-7-11(2)12-13-11/h3-6H,7-8H2,1-2H3
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 |
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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 | 254.31 g/mol | CAS Common Chemistry |
| 254.31099999999998 g/mol | RDKit | |
| 254.072513308 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCCC1(N=N1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O3S/c1-9-3-5-10(6-4-9)17(14,15)16-8-7-11(2)12-13-11/h3-6H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZQMGXQUJVZNBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3H-Diazirine-3-ethanol, 3-methyl-, 3-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.09 Ų | RDKit |
| LogP | 2.2724200000000003 | RDKit |
| Molar Refractivity | 62.19480000000003 | RDKit |
