Back to Search
N-Methyl J Acid
CAS: 22346-43-6 | C11H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22346-43-6
Molecular Formula:
C11H11NO4S
Molecular Mass:
253.28 g/mol
Names and Synonyms:
N-Methyl J Acid
2-Naphthalenesulfonic acid, 4-hydroxy-7-(methylamino)-
4-Hydroxy-7-(methylamino)-2-naphthalenesulfonic acid
6-(Methylamino)-1-hydroxy-3-naphthalenesulfonic acid
5-Hydroxy-2-(methylamino)-7-naphthalenesulfonic acid
N-Methyl J acid
N-Methyl I acid
1-Hydroxy-6-(methylamino)-3-naphthalenesulfonic acid
6-(Methylamino)-1-naphthol-3-sulfonic acid
7-(Methylamino)-4-hydroxy-2-naphthalenesulfonic acid
N-Methyl(7-amino-4-hydroxynaphthalene-2-sulfonic acid)
2-(N-Methylamino)-5-hydroxynaphthalene-7-sulfonic acid
Identifiers:
SMILES:
CNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI:
InChI=1S/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16)
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 | 253.28 g/mol | CAS Common Chemistry |
| 253.279 g/mol | RDKit | |
| 253.040878832 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C2C=CC(=CC2=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCNCWYFISJTFHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl J acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| LogP | 1.8337999999999999 | RDKit |
| Molar Refractivity | 64.97410000000002 | RDKit |
