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7-Amino-4-Hydroxy-2-Naphthalenesulfonic Acid
CAS: 87-02-5 | C10H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-02-5
Molecular Formula:
C10H9NO4S
Molecular Mass:
239.25 g/mol
Names and Synonyms:
7-Amino-4-Hydroxy-2-Naphthalenesulfonic Acid
2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-
1-Naphthol-3-sulfonic acid, 6-amino-
7-Amino-4-hydroxy-2-naphthalenesulfonic acid
6-Amino-1-hydroxy-3-naphthalenesulfonic acid
6-Amino-1-naphthol-3-sulfonic acid
I acid
J acid
Isogamma acid
2-Amino-5-hydroxy-7-naphthalenesulfonic acid
1-Hydroxy-6-amino-3-naphthalenesulfonic acid
2-Amino-5-naphthol-7-sulfonic acid
3-Amino-8-hydroxy-6-naphthalenesulfonic acid
6-Amino-1-hydroxy-3-sulfonaphthalene
3-Amino-8-naphthol-6-sulfonic acid
3-Amino-6-sulfo-8-naphthol
1-Hydroxy-3-sulfo-6-aminonaphthalene
3-Amino-8-hydroxy-6-sulfonaphthalene
6-Amino-3-sulfo-1-naphthol
NSC 31510
NSC 7556
NSC 8631
Identifiers:
SMILES:
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
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)
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 | 239.25 g/mol | CAS Common Chemistry |
| 239.25199999999998 g/mol | RDKit | |
| 239.025228768 g/mol | RDKit | |
| 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 | RDKit |
