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Molecule
Benzenesulfonic Acid, 3-Nitro-, (2S)-2-Oxiranylmethyl Ester
CAS: 115314-14-2 · C9H9NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115314-14-2
- Molecular Formula
- C9H9NO6S
- Molecular Mass
- 259.24 g/mol
Identifiers
CAS Registry Number
115314-14-2
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1
InChI Key
AIHIHVZYAAMDPM-QMMMGPOBSA-N
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-/m0/s1
Names and Synonyms
- Benzenesulfonic Acid, 3-Nitro-, (2S)-2-Oxiranylmethyl Ester Systematic Name
- Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester Synonym
- Benzenesulfonic acid, 3-nitro-, oxiranylmethyl ester, (S)- Synonym
- Benzenesulfonic acid, 3-nitro-, (2S)-oxiranylmethyl ester Synonym
- (S)-Glycidyl 3-nitrobenzenesulfonate Synonym
- (S)-2,3-Epoxypropyl 3-nitrobenzenesulfonate Synonym
- (S)-Glycidyl m-nitrobenzenesulfonate Synonym
- (S)-(+)-Gycidyl 3-nitrobenzenesulfonate Synonym
- (2S)-(+)-Glycidyl 3-nitrobenzenesulfonate Synonym
- (S)-(+)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester Synonym
- (2S)-Glycidyl 3-nitrobenzenesulfonate Synonym
- (S)-(+)-Glycidyl 3-nitrobenzenesulfonate Synonym
- (2S)-(+)-Glycidyl 3-nitrobenzenesulfonate Synonym
- (2S)-Oxiranylmethyl 3-nitrobenzenesulfonate Synonym
- ((2S)-Oxiran-2-yl)methyl 3-nitrobenzenesulfonate Synonym
- (S)-(2,3-Epoxypropan-1-yl) 3-nitrobenzenesulfonate Synonym
- (S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate Synonym
- 3-Nitrobenzenesulfonic acid (S)-oxiran-2-ylmethyl ester Synonym
- 3-Nitrobenzenesulfonic acid (2S)-oxiran-2-ylmethyl ester Synonym
- (S)-(+)-3-Nitrobenzenesulfonic acid glycidyl ester Synonym
- 3-Nitrobenzenesulfonic acid (S)-glycidyl ester Synonym
- (S)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester Synonym
- [(2S)-Oxiran-2-yl]methyl 3-nitrobenzenesulfonate Synonym
- (S)-Oxiran-2-yl methyl 3-nitrobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.24 g/mol | CAS Common Chemistry |
| 259.2389999999999 g/mol | RDKit | |
| 259.239 g/mol | RDKit | |
| 259.232 g/mol | chempirical lib | |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIHIHVZYAAMDPM-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 61.1-63.6 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 3-nitro-, (2S)-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 |
| 0.6989 | RDKit | |
| Molar Refractivity | 55.97420000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 259.01505800800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 259.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO6S.
