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Molecule
Bromoethanesulfonic Acid
CAS: 26978-65-4 · C2H5BrO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26978-65-4
- Molecular Formula
- C2H5BrO3S
- Molecular Mass
- 189.03 g/mol
Identifiers
CAS Registry Number
26978-65-4
SMILES
O=S(=O)(O)CCBr
InChI Key
OQFSYHWITGFERZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H5BrO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)
Names and Synonyms
- Bromoethanesulfonic Acid Common Name
- Ethanesulfonic acid, 2-bromo- Synonym
- 2-Bromoethanesulfonic acid Synonym
- Bromoethanesulfonic acid Synonym
- 2-Bromoethane-1-sulfonic acid Synonym
- 2-Bromo-1-ethanesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.03 g/mol | CAS Common Chemistry |
| 189.02999999999997 g/mol | RDKit | |
| 189.023 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H5BrO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=OQFSYHWITGFERZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromoethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.2691000000000002 | RDKit |
| 0.2691 | RDKit | |
| Molar Refractivity | 30.209599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 187.91427712 g/mol | RDKit |
| Boiling Point | 160-162 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
External Resources
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MW = 189.03 g/mol. Edit any field — others recompute live.
