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Sodium 2-Bromoethanesulfonate
CAS: 4263-52-9 | C2H5BrNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4263-52-9
Molecular Formula:
C2H5BrNaO3S
Molecular Mass:
212.02 g/mol
Names and Synonyms:
Sodium 2-Bromoethanesulfonate
Ethanesulfonic acid, 2-bromo-, sodium salt (1:1)
Ethanesulfonic acid, 2-bromo-, sodium salt
Sodium 2-bromoethanesulfonate
Sodium bromoethylsulfonate
2-Bromoethanesulfonic acid sodium salt
Sodium 2-bromoethane-1-sulfonate
Sodium β-bromoethanesulfonate
Sodium 2-bromoethylsulfonate
2-Bromoethane-1-sulfonic acid sodium salt
Identifiers:
SMILES:
O=S(=O)(O)CCBr.[Na]
InChI:
InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);
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 | 212.02 g/mol | CAS Common Chemistry |
| 212.01999999999998 g/mol | RDKit | |
| 210.9040464 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=UBPWRAIPVWJPGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2-bromoethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | -0.11169999999999991 | RDKit |
| Molar Refractivity | 35.96360000000001 | RDKit |
