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Molecule
H Acid
CAS: 90-20-0 · C10H9NO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-20-0
- Molecular Formula
- C10H9NO7S2
- Molecular Mass
- 319.32 g/mol
Identifiers
CAS Registry Number
90-20-0
SMILES
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChI Key
APRRQJCCBSJQOQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
Names and Synonyms
- H Acid Synonym
- 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy- Synonym
- 1-Naphthol-3,6-disulfonic acid, 8-amino- Synonym
- 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid Synonym
- C.I. 35570 Synonym
- 1-Amino-8-hydroxy-3,6-disulfonaphthalene Synonym
- 1-Amino-8-hydroxynaphthalene-3,6-disulfonic acid Synonym
- 5-Amino-4-naphthol-2,7-disulfonic acid Synonym
- 8-Amino-1-naphthol-3,6-disulfonic acid Synonym
- H acid Synonym
- 1-Amino-8-naphthyl-3,6-disulfonic acid Synonym
- 8-Amino-1-hydroxy-3,6-naphthalenedisulfonic acid Synonym
- 1-Hydroxy-8-amino-3,6-naphthalenedisulfonic acid Synonym
- 1-Naphthol-8-amino-3,6-disulfonic acid Synonym
- 3,6-Disulfo-8-hydroxy-1-naphthylamine Synonym
- 1-Hydroxy-8-amino-3,6-disulfonaphthalene Synonym
- 1-Amino-8-naphthol-3,6-disulfonic acid Synonym
- 5-Amino-4-hydroxy-2,7-naphthalenedisulfonic acid Synonym
- 3,6-Disulfo-1-amino-8-naphthol Synonym
- 1-Amino-3,6-disulfo-8-naphthol Synonym
- Sulfonphthol Synonym
- NSC 190492 Synonym
- 1-Hydroxy-3,6-disulfo-8-aminonaphthalene Synonym
- 8-Hydroxy-3,6-disulfo-1-naphthylamine Synonym
- 1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.32 g/mol | CAS Common Chemistry |
| 319.31600000000003 g/mol | RDKit | |
| 319.316 g/mol | RDKit | |
| 319.302 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(O)C2=C(N)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=APRRQJCCBSJQOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | H acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.98999999999998 Ų | RDKit |
| 154.99 Ų | RDKit | |
| LogP | 0.6209999999999998 | RDKit |
| 0.621 | RDKit | |
| Molar Refractivity | 69.65440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.982043628 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
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MW = 319.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO7S2.
