Back to Search
Molecule
Phenol, 2,4-Diamino-, Sulfate (1:?)
CAS: 74283-34-4 · C6H10N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74283-34-4
- Molecular Formula
- C6H10N2O5S
- Molecular Mass
- 222.22 g/mol
Identifiers
CAS Registry Number
74283-34-4
SMILES
Nc1ccc(O)c(N)c1.O=S(=O)(O)O
InChI Key
JKMWKYDJCPSJSI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O.H2O4S/c7-4-1-2-6(9)5(8)3-4;1-5(2,3)4/h1-3,9H,7-8H2;(H2,1,2,3,4)
Names and Synonyms
- Phenol, 2,4-Diamino-, Sulfate (1:?) Synonym
- Phenol, 2,4-diamino-, sulfate (1:?) Synonym
- Phenol, 2,4-diamino-, sulfate (salt) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.22 g/mol | CAS Common Chemistry |
| 222.222 g/mol | RDKit | |
| 222.215 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O.H2O4S/c7-4-1-2-6(9)5(8)3-4;1-5(2,3)4/h1-3,9H,7-8H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=JKMWKYDJCPSJSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 2,4-diamino-, sulfate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.87 Ų | RDKit |
| LogP | -0.09619999999999995 | RDKit |
| -0.0962 | RDKit | |
| Molar Refractivity | 51.109 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.03104242 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 222.22 g/mol. Edit any field — others recompute live.
