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Molecule
O-Methylisourea Hydrogen Sulfate
CAS: 52328-05-9 · C2H8N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52328-05-9
- Molecular Formula
- C2H8N2O5S
- Molecular Mass
- 172.16 g/mol
Identifiers
CAS Registry Number
52328-05-9
SMILES
COC(=N)N.O=S(=O)(O)O
InChI Key
MDFRYRPNRLLJHT-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2O.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)
Names and Synonyms
- O-Methylisourea Hydrogen Sulfate Common Name
- Carbamimidic acid, methyl ester, sulfate (2:1) Synonym
- O-Methylpseudourea sulfate (2:1) Synonym
- Methoxyformamidine sulfate (2:1) Synonym
- O-Methylisouronium sulfate Synonym
- O-Methylisourea hydrogen sulfate Synonym
- O-Methylisourea hemisulfate Synonym
- 2-Methylisouronium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.16 g/mol | CAS Common Chemistry |
| 172.162 g/mol | RDKit | |
| 172.155 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N=C(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2O.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MDFRYRPNRLLJHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C @ Solvent: Diethyl ether, Isopropanol | CAS Common Chemistry |
| Name | O-Methylisourea hydrogen sulfate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.7 Ų | RDKit |
| LogP | -1.126529999999999 | RDKit |
| -1.1265 | RDKit | |
| Molar Refractivity | 33.1005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 172.015392356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 172.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H8N2O5S.
