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Molecule
Guanidinium Sulfate
CAS: 594-14-9 · CH7N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-14-9
- Molecular Formula
- CH7N3O4S
- Molecular Mass
- 157.15 g/mol
Identifiers
CAS Registry Number
594-14-9
SMILES
N=C(N)N.O=S(=O)(O)O
InChI Key
ZZTURJAZCMUWEP-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3.H2O4S/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H2,1,2,3,4)
Names and Synonyms
- Guanidinium Sulfate Synonym
- Guanidine, sulfate (2:1) Synonym
- Guanidine sulfate Synonym
- Guanidinium sulfate Synonym
- Bisguanidinium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.15 g/mol | CAS Common Chemistry |
| 157.151 g/mol | RDKit | |
| 157.144 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3.H2O4S/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZTURJAZCMUWEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guanidinium sulfate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 150.48999999999998 Ų | RDKit |
| 150.49 Ų | RDKit | |
| LogP | -1.8142299999999998 | RDKit |
| -1.8142 | RDKit | |
| Molar Refractivity | 30.278900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.015726704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 157.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH7N3O4S.
