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Molecule
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
Identifiers
CAS Registry Number
4263-52-9
SMILES
O=S(=O)(O)CCBr.[Na]
InChI Key
UBPWRAIPVWJPGC-UHFFFAOYSA-N
InChI
InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);
Names and Synonyms
- Sodium 2-Bromoethanesulfonate Synonym
- Ethanesulfonic acid, 2-bromo-, sodium salt (1:1) Synonym
- Ethanesulfonic acid, 2-bromo-, sodium salt Synonym
- Sodium 2-bromoethanesulfonate Synonym
- Sodium bromoethylsulfonate Synonym
- 2-Bromoethanesulfonic acid sodium salt Synonym
- Sodium 2-bromoethane-1-sulfonate Synonym
- Sodium β-bromoethanesulfonate Synonym
- Sodium 2-bromoethylsulfonate Synonym
- 2-Bromoethane-1-sulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.02 g/mol | CAS Common Chemistry |
| 212.01999999999998 g/mol | RDKit | |
| 213.021 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | -0.11169999999999991 | RDKit |
| -0.1117 | RDKit | |
| Molar Refractivity | 35.96360000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 210.9040464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 212.02 g/mol. Edit any field — others recompute live.
