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2-Amino-5-Methoxy-1,4-Benzenedisulfonic Acid
CAS: 27327-48-6 | C7H9NO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27327-48-6
Molecular Formula:
C7H9NO7S2
Molecular Mass:
283.28 g/mol
Names and Synonyms:
2-Amino-5-Methoxy-1,4-Benzenedisulfonic Acid
1,4-Benzenedisulfonic acid, 2-amino-5-methoxy-
p-Benzenedisulfonic acid, 2-amino-5-methoxy-
2-Amino-5-methoxy-1,4-benzenedisulfonic acid
Identifiers:
SMILES:
COc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O
InChI:
InChI=1S/C7H9NO7S2/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)
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 | 283.28 g/mol | CAS Common Chemistry |
| 283.283 g/mol | RDKit | |
| 282.982043628 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(N)C(=CC1OC)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO7S2/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GLABVBIYGGDCNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-methoxy-1,4-benzenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 143.98999999999998 Ų | RDKit |
| LogP | -0.2291999999999999 | RDKit |
| Molar Refractivity | 57.03560000000001 | RDKit |
