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Molecule
3H-Diazirine-3-Ethanol, 3-Methyl-, 3-(4-Methylbenzenesulfonate)
CAS: 25055-84-9 · C11H14N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25055-84-9
- Molecular Formula
- C11H14N2O3S
- Molecular Mass
- 254.31 g/mol
Identifiers
CAS Registry Number
25055-84-9
SMILES
Cc1ccc(S(=O)(=O)OCCC2(C)N=N2)cc1
InChI Key
MZQMGXQUJVZNBT-UHFFFAOYSA-N
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
Names and Synonyms
- 3H-Diazirine-3-Ethanol, 3-Methyl-, 3-(4-Methylbenzenesulfonate) Systematic Name
- 3H-Diazirine-3-ethanol, 3-methyl-, 3-(4-methylbenzenesulfonate) Synonym
- 3H-Diazirine-3-ethanol, 3-methyl-, p-toluenesulfonate (ester) Synonym
- 3H-Diazirine-3-ethanol, 3-methyl-, 4-methylbenzenesulfonate (ester) Synonym
- 2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzene-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.31 g/mol | CAS Common Chemistry |
| 254.31099999999998 g/mol | RDKit | |
| 254.311 g/mol | RDKit | |
| 254.304 g/mol | chempirical lib | |
| 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 |
| 2.2724 | RDKit | |
| Molar Refractivity | 62.19480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 254.072513308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 254.31 g/mol. Edit any field — others recompute live.
