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Molecule
2-(2,5-Diaminophenyl)Ethanol Sulfate (1:1)
CAS: 93841-25-9 · C8H14N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93841-25-9
- Molecular Formula
- C8H14N2O5S
- Molecular Mass
- 250.28 g/mol
Identifiers
CAS Registry Number
93841-25-9
SMILES
Nc1ccc(N)c(CCO)c1.O=S(=O)(O)O
InChI Key
VBSLNFWECRRALP-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4)
Names and Synonyms
- 2-(2,5-Diaminophenyl)Ethanol Sulfate (1:1) Synonym
- Benzeneethanol, 2,5-diamino-, sulfate (1:1) Synonym
- Benzeneethanol, 2,5-diamino-, sulfate (1:1) (salt) Synonym
- 2-(2,5-Diaminophenyl)ethanol sulfate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.28 g/mol | CAS Common Chemistry |
| 250.27600000000004 g/mol | RDKit | |
| 250.276 g/mol | RDKit | |
| 250.269 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OCCC1=CC(N)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=VBSLNFWECRRALP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2,5-Diaminophenyl)ethanol sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.87 Ų | RDKit |
| LogP | -0.2670000000000002 | RDKit |
| -0.267 | RDKit | |
| Molar Refractivity | 60.23400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 250.062342548 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
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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 = 250.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2O5S.
