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Molecule
7-Amino-4-Hydroxy-2-Naphthalenesulfonic Acid
CAS: 87-02-5 · C10H9NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-02-5
- Molecular Formula
- C10H9NO4S
- Molecular Mass
- 239.25 g/mol
Identifiers
CAS Registry Number
87-02-5
SMILES
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI Key
KYARBIJYVGJZLB-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
Names and Synonyms
- 7-Amino-4-Hydroxy-2-Naphthalenesulfonic Acid Systematic Name
- 2-Naphthalenesulfonic acid, 7-amino-4-hydroxy- Synonym
- 1-Naphthol-3-sulfonic acid, 6-amino- Synonym
- 7-Amino-4-hydroxy-2-naphthalenesulfonic acid Synonym
- 6-Amino-1-hydroxy-3-naphthalenesulfonic acid Synonym
- 6-Amino-1-naphthol-3-sulfonic acid Synonym
- I acid Synonym
- J acid Synonym
- Isogamma acid Synonym
- 2-Amino-5-hydroxy-7-naphthalenesulfonic acid Synonym
- 1-Hydroxy-6-amino-3-naphthalenesulfonic acid Synonym
- 2-Amino-5-naphthol-7-sulfonic acid Synonym
- 3-Amino-8-hydroxy-6-naphthalenesulfonic acid Synonym
- 6-Amino-1-hydroxy-3-sulfonaphthalene Synonym
- 3-Amino-8-naphthol-6-sulfonic acid Synonym
- 3-Amino-6-sulfo-8-naphthol Synonym
- 1-Hydroxy-3-sulfo-6-aminonaphthalene Synonym
- 3-Amino-8-hydroxy-6-sulfonaphthalene Synonym
- 6-Amino-3-sulfo-1-naphthol Synonym
- NSC 31510 Synonym
- NSC 7556 Synonym
- NSC 8631 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.25 g/mol | CAS Common Chemistry |
| 239.25199999999998 g/mol | RDKit | |
| 239.252 g/mol | RDKit | |
| 239.245 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C2C=CC(N)=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=KYARBIJYVGJZLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Amino-4-hydroxy-2-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 1.3743 | RDKit |
| Molar Refractivity | 59.83980000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.025228768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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.
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MW = 239.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO4S.
