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Molecule
1,3-Benzenediamine, 4-Methoxy-, Sulfate, Hydrate (1:1:?)
CAS: 123333-56-2 · C7H14N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123333-56-2
- Molecular Formula
- C7H14N2O6S
- Molecular Mass
- 254.26 g/mol
Identifiers
CAS Registry Number
123333-56-2
SMILES
COc1ccc(N)cc1N.O.O=S(=O)(O)O
InChI Key
JAYRYWNGILOCLN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Benzenediamine, 4-Methoxy-, Sulfate, Hydrate (1:1:?) Systematic Name
- 1,3-Benzenediamine, 4-methoxy-, sulfate, hydrate (1:1:?) Synonym
- 1,3-Benzenediamine, 4-methoxy-, sulfate (1:1), hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.26 g/mol | CAS Common Chemistry |
| 254.26399999999998 g/mol | RDKit | |
| 254.264 g/mol | RDKit | |
| 254.257 g/mol | chempirical lib | |
| 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 |
| 167.37 Ų | RDKit | |
| 177.1 Ų | chempirical lib | |
| LogP | -0.6178999999999997 | RDKit |
| -0.6179 | RDKit | |
| Molar Refractivity | 59.61000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 254.057257168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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
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MW = 254.26 g/mol. Edit any field — others recompute live.
