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Molecule
2-Amino-5-Methoxy-1,4-Benzenedisulfonic Acid
CAS: 27327-48-6 · C7H9NO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27327-48-6
- Molecular Formula
- C7H9NO7S2
- Molecular Mass
- 283.28 g/mol
Identifiers
CAS Registry Number
27327-48-6
SMILES
COc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O
InChI Key
GLABVBIYGGDCNO-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-5-Methoxy-1,4-Benzenedisulfonic Acid Systematic Name
- 1,4-Benzenedisulfonic acid, 2-amino-5-methoxy- Synonym
- p-Benzenedisulfonic acid, 2-amino-5-methoxy- Synonym
- 2-Amino-5-methoxy-1,4-benzenedisulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.28 g/mol | CAS Common Chemistry |
| 283.283 g/mol | RDKit | |
| 283.269 g/mol | chempirical lib | |
| 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 |
| 143.99 Ų | RDKit | |
| LogP | -0.2291999999999999 | RDKit |
| -0.2292 | RDKit | |
| Molar Refractivity | 57.03560000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 282.982043628 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
180
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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 = 283.28 g/mol. Edit any field — others recompute live.
