Back to Search
7-Acetamido-4-Hydroxy-2-Naphthalenesulfonic Acid
CAS: 6334-97-0 | C12H11NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6334-97-0
Molecular Formula:
C12H11NO5S
Molecular Mass:
281.29 g/mol
Names and Synonyms:
7-Acetamido-4-Hydroxy-2-Naphthalenesulfonic Acid
2-Naphthalenesulfonic acid, 7-(acetylamino)-4-hydroxy-
2-Naphthalenesulfonic acid, 7-acetamido-4-hydroxy-
1-Naphthol-3-sulfonic acid, 6-acetamido-
7-(Acetylamino)-4-hydroxy-2-naphthalenesulfonic acid
2-Acetylamino-5-naphthol-7-sulfonic acid
6-Acetamido-1-naphthol-3-sulfonic acid
2-(Acetylamino)-5-hydroxy-7-naphthalenesulfonic acid
7-Acetamido-4-hydroxy-2-naphthalenesulfonic acid
6-(Acetylamino)-1-hydroxy-3-naphthalenesulfonic acid
2-Acetamido-5-naphthol-7-sulfonic acid
3-(Acetylamino)-8-hydroxy-6-sulfonaphthalene
N-Acetyl-J-acid
3-(Acetylamino)-8-hydroxy-6-naphthalenesulfonic acid
2-Acetamido-5-hydroxy-7-naphthalenesulfonic acid
NSC 7567
Identifiers:
SMILES:
CC(O)=Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI:
InChI=1S/C12H11NO5S/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18)
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 | 281.29 g/mol | CAS Common Chemistry |
| 281.289 g/mol | RDKit | |
| 281.03579345200006 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO5S/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KKAMNIDZQVXDJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Acetamido-4-hydroxy-2-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.19000000000001 Ų | RDKit |
| LogP | 2.3999999999999995 | RDKit |
| Molar Refractivity | 70.82520000000002 | RDKit |
