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1,3-Benzenediamine, 4-Methoxy-, Sulfate, Hydrate (1:1:?)
CAS: 123333-56-2 | C7H14N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123333-56-2
Molecular Formula:
C7H14N2O6S
Molecular Mass:
254.26 g/mol
Names and Synonyms:
1,3-Benzenediamine, 4-Methoxy-, Sulfate, Hydrate (1:1:?)
1,3-Benzenediamine, 4-methoxy-, sulfate, hydrate (1:1:?)
1,3-Benzenediamine, 4-methoxy-, sulfate (1:1), hydrate
Identifiers:
SMILES:
COc1ccc(N)cc1N.O.O=S(=O)(O)O
InChI:
InChI=1S/C7H10N2O.H2O4S.H2O/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4;/h2-4H,8-9H2,1H3;(H2,1,2,3,4);1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.26 g/mol | CAS Common Chemistry |
| 254.26399999999998 g/mol | RDKit | |
| 254.057257168 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.O.O(C1=CC=C(N)C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O.H2O4S.H2O/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4;/h2-4H,8-9H2,1H3;(H2,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAYRYWNGILOCLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenediamine, 4-methoxy-, sulfate, hydrate (1:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.36999999999998 Ų | RDKit |
| LogP | -0.6178999999999997 | RDKit |
| Molar Refractivity | 59.61000000000001 | RDKit |
