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Phenyl J Acid
CAS: 119-40-4 | C16H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-40-4
Molecular Formula:
C16H13NO4S
Molecular Mass:
315.35 g/mol
Names and Synonyms:
Phenyl J Acid
2-Naphthalenesulfonic acid, 4-hydroxy-7-(phenylamino)-
2-Naphthalenesulfonic acid, 7-anilino-4-hydroxy-
1-Naphthol-3-sulfonic acid, 6-anilino-
4-Hydroxy-7-(phenylamino)-2-naphthalenesulfonic acid
Phenyl I acid
Phenyl J Acid
2-Phenylamino-5-naphthol-7-sulfonic acid
5-Hydroxy-2-(phenylamino)-7-naphthalenesulfonic acid
2-Anilino-5-hydroxy-7-naphthalenesulfonic acid
N-Phenyl I acid
N-Phenyl J acid
7-Anilino-4-hydroxy-2-naphthalenesulfonic acid
2-Anilino-5-naphthol-7-sulfonic acid
NSC 10451
NSC 1745
NSC 37153
6-Phenylamino-1-hydroxynaphthalene-3-sulfonic acid
6-(Phenylamino)-1-naphthol-3-sulfonic acid
1-Hydroxy-6-anilinonaphthalene-3-sulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChI:
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
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 | 315.35 g/mol | CAS Common Chemistry |
| 315.05652889600003 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C2C=CC(=CC2=C1)NC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=YGNDWDUEMICDLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl J Acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| LogP | 3.535700000000001 | RDKit |
| Molar Refractivity | 85.15210000000003 | RDKit |
