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Molecule
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
Identifiers
CAS Registry Number
22346-43-6
SMILES
CNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI Key
ZCNCWYFISJTFHB-UHFFFAOYSA-N
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)
Names and Synonyms
- N-Methyl J Acid Common Name
- 2-Naphthalenesulfonic acid, 4-hydroxy-7-(methylamino)- Synonym
- 4-Hydroxy-7-(methylamino)-2-naphthalenesulfonic acid Synonym
- 6-(Methylamino)-1-hydroxy-3-naphthalenesulfonic acid Synonym
- 5-Hydroxy-2-(methylamino)-7-naphthalenesulfonic acid Synonym
- N-Methyl J acid Synonym
- N-Methyl I acid Synonym
- 1-Hydroxy-6-(methylamino)-3-naphthalenesulfonic acid Synonym
- 6-(Methylamino)-1-naphthol-3-sulfonic acid Synonym
- 7-(Methylamino)-4-hydroxy-2-naphthalenesulfonic acid Synonym
- N-Methyl(7-amino-4-hydroxynaphthalene-2-sulfonic acid) Synonym
- 2-(N-Methylamino)-5-hydroxynaphthalene-7-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.279 g/mol | RDKit | |
| 253.272 g/mol | chempirical lib | |
| 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 |
| 86.63 Ų | RDKit | |
| LogP | 1.8337999999999999 | RDKit |
| 1.8338 | RDKit | |
| Molar Refractivity | 64.97410000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 253.040878832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 253.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO4S.
