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2-(2-Methoxyethoxy)Benzenesulfonamide
CAS: 82031-33-2 | C9H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82031-33-2
Molecular Formula:
C9H13NO4S
Molecular Mass:
231.27 g/mol
Names and Synonyms:
2-(2-Methoxyethoxy)Benzenesulfonamide
Benzenesulfonamide, 2-(2-methoxyethoxy)-
2-(2-Methoxyethoxy)benzenesulfonamide
2-(2-Methoxyethoxy)benzen sulfonamide
Identifiers:
SMILES:
COCCOc1ccccc1S(N)(=O)=O
InChI:
InChI=1S/C9H13NO4S/c1-13-6-7-14-8-4-2-3-5-9(8)15(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12)
Key Properties
Melting Point
109-112 °C
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 |
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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 | 231.27 g/mol | CAS Common Chemistry |
| 231.27299999999997 g/mol | RDKit | |
| 231.056528896 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1C=CC=CC1OCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO4S/c1-13-6-7-14-8-4-2-3-5-9(8)15(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UIYMPDRCTPYBLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-112 °C | CAS Common Chemistry |
| Name | 2-(2-Methoxyethoxy)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 0.3592000000000003 | RDKit |
| Molar Refractivity | 55.18620000000003 | RDKit |
