Back to Search
Molecule
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
Identifiers
CAS Registry Number
6334-97-0
SMILES
CC(O)=Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI Key
KKAMNIDZQVXDJV-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Acetamido-4-Hydroxy-2-Naphthalenesulfonic Acid Systematic Name
- 2-Naphthalenesulfonic acid, 7-(acetylamino)-4-hydroxy- Synonym
- 2-Naphthalenesulfonic acid, 7-acetamido-4-hydroxy- Synonym
- 1-Naphthol-3-sulfonic acid, 6-acetamido- Synonym
- 7-(Acetylamino)-4-hydroxy-2-naphthalenesulfonic acid Synonym
- 2-Acetylamino-5-naphthol-7-sulfonic acid Synonym
- 6-Acetamido-1-naphthol-3-sulfonic acid Synonym
- 2-(Acetylamino)-5-hydroxy-7-naphthalenesulfonic acid Synonym
- 7-Acetamido-4-hydroxy-2-naphthalenesulfonic acid Synonym
- 6-(Acetylamino)-1-hydroxy-3-naphthalenesulfonic acid Synonym
- 2-Acetamido-5-naphthol-7-sulfonic acid Synonym
- 3-(Acetylamino)-8-hydroxy-6-sulfonaphthalene Synonym
- N-Acetyl-J-acid Synonym
- 3-(Acetylamino)-8-hydroxy-6-naphthalenesulfonic acid Synonym
- 2-Acetamido-5-hydroxy-7-naphthalenesulfonic acid Synonym
- NSC 7567 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.29 g/mol | CAS Common Chemistry |
| 281.289 g/mol | RDKit | |
| 281.282 g/mol | chempirical lib | |
| 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 |
| 107.19 Ų | RDKit | |
| LogP | 2.3999999999999995 | RDKit |
| 2.4 | RDKit | |
| Molar Refractivity | 70.82520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 281.03579345200006 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
Convert
Quick conversion
MW = 281.29 g/mol. Edit any field — others recompute live.
