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Molecule
Carbamimidic Acid, Methyl Ester, Sulfate (1:1)
CAS: 29427-58-5 · C2H8N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29427-58-5
- Molecular Formula
- C2H8N2O5S
- Molecular Mass
- 172.16 g/mol
Identifiers
CAS Registry Number
29427-58-5
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
- Carbamimidic Acid, Methyl Ester, Sulfate (1:1) Synonym
- Carbamimidic acid, methyl ester, sulfate (1:1) Synonym
- Pseudourea, 2-methyl-, sulfate (1:1) Synonym
- O-Methylpseudourea sulfate Synonym
- O-Methylisouronium hydrogen sulfate Synonym
- O-Methylisourea bisulfate Synonym
- Methyl carbamimidate 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 | 116-119 °C | CAS Common Chemistry |
| Name | Carbamimidic acid, methyl ester, sulfate (1:1) | 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...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 172.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H8N2O5S.
