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Molecule
(-)-Ephedrine Sulfate
CAS: 134-72-5 · C10H17NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-72-5
- Molecular Formula
- C10H17NO5S
- Molecular Mass
- 263.32 g/mol
Identifiers
CAS Registry Number
134-72-5
SMILES
CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChI Key
XVPDSDYVNYOVMP-GNAZCLTHSA-N
InChI
InChI=1S/C10H15NO.H2O4S/c1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h3-8,10-12H,1-2H3;(H2,1,2,3,4)/t8-,10-;/m0./s1
Names and Synonyms
- (-)-Ephedrine Sulfate Synonym
- Benzenemethanol, α-[(1S)-1-(methylamino)ethyl]-, (αR)-, sulfate (2:1) Synonym
- Ephedrine, sulfate (2:1) (salt), (-)- Synonym
- Benzenemethanol, α-[1-(methylamino)ethyl]-, [R-(R*,S*)]-, sulfate (2:1) (salt) Synonym
- Benzenemethanol, α-[(1S)-1-(methylamino)ethyl]-, (αR)-, sulfate (2:1) (salt) Synonym
- Ephedrine sulfate Synonym
- Isofedrol Synonym
- (1R,2S)-1-Phenyl-2-methylaminopropanol-1 sulfate Synonym
- l-Ephedrine sulfate Synonym
- (-)-Ephedrine sulfate Synonym
- (-)-erythro-1-Hydroxy-2-(methylamino)-1-phenylpropane sulfate Synonym
- Ephedrine sulphate Synonym
- (-)-Ephedrine hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.32 g/mol | CAS Common Chemistry |
| 263.315 g/mol | RDKit | |
| 263.308 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC(C=1C=CC=CC1)C(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO.H2O4S/c1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h3-8,10-12H,1-2H3;(H2,1,2,3,4)/t8-,10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVPDSDYVNYOVMP-GNAZCLTHSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | (-)-Ephedrine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.86000000000001 Ų | RDKit |
| 106.86 Ų | RDKit | |
| LogP | 0.6750999999999997 | RDKit |
| 0.6751 | RDKit | |
| Molar Refractivity | 64.10090000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 263.082743644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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.
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MW = 263.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO5S.
