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Benzenesulfonic Acid, 3-Nitro-, (2R)-2-Oxiranylmethyl Ester
CAS: 115314-17-5 | C9H9NO6S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
115314-17-5
Molecular Formula:
C9H9NO6S
Molecular Mass:
259.24 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 3-Nitro-, (2R)-2-Oxiranylmethyl Ester
Benzenesulfonic acid, 3-nitro-, (2R)-2-oxiranylmethyl ester
Benzenesulfonic acid, 3-nitro-, oxiranylmethyl ester, (R)-
Benzenesulfonic acid, 3-nitro-, (2R)-oxiranylmethyl ester
(R)-Glycidyl 3-nitrobenzenesulfonate
(R)-2,3-Epoxypropyl 3-nitrobenzenesulfonate
(2R)-(-)-Glycidyl 3-nitrobenzenesulfonate
(R)-(-)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester
(2R)-Glycidyl 3-nitrobenzenesulfonate
(R)-(-)-Glycidyl 3-nitrobenzenesulfonate
((2R)-Oxiran-2-yl)methyl 3-nitrobenzenesulfonate
(R)-(2,3-Epoxypropan-1-yl) 3-nitrobenzenesulfonate
3-Nitrobenzensulfonic acid (R)-oxiran-2-ylmethyl ester
3-Nitrobenzenesulfonic acid (R)-oxiran-2-ylmethyl ester
(R)-3-nitrobenzenesulfonic acid glycidyl ester
(R)-(-)-glycidyl 3-nitrobenzenesulfonate
(R)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate
3-Nitrobenzenesulfonic acid (R)-glycidyl ester
(R)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester
(R)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate
[(2R)-Oxiran-2-yl]methyl 3-nitrobenzenesulfonate
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1
InChI:
InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1
Key Properties
Melting Point
61.1-63.6 °C @ Solvent: Ethanol
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 | 259.24 g/mol | CAS Common Chemistry |
| 259.2389999999999 g/mol | RDKit | |
| 259.01505800800004 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)S(=O)(=O)OCC2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIHIHVZYAAMDPM-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 61.1-63.6 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 3-nitro-, (2R)-2-oxiranylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.04 Ų | RDKit |
| LogP | 0.6989000000000001 | RDKit |
| Molar Refractivity | 55.97420000000003 | RDKit |
