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Phenyl Γ-Acid
CAS: 119-19-7 | C16H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-19-7
Molecular Formula:
C16H13NO4S
Molecular Mass:
315.35 g/mol
Names and Synonyms:
Phenyl Γ-Acid
2-Naphthalenesulfonic acid, 4-hydroxy-6-(phenylamino)-
2-Naphthalenesulfonic acid, 6-anilino-4-hydroxy-
4-Hydroxy-6-(phenylamino)-2-naphthalenesulfonic acid
7-Anilino-1-hydroxy-3-naphthalenesulfonic acid
2-(Phenylamino)-8-hydroxynaphthalene-6-sulfonic acid
8-Hydroxy-2-(phenylamino)-6-naphthalenesulfonic acid
2-Anilino-8-hydroxy-6-naphthalenesulfonic acid
6-Anilino-4-hydroxy-2-naphthalenesulfonic acid
Phenyl γ-acid
7-(Phenylamino)-1-naphthol-3-sulfonic acid
N-Phenylgamma acid
NSC 8668
NSC 37154
NSC 8660
Identifiers:
SMILES:
O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChI:
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(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=C(C=CC2=C1)NC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QEAYLNJEDDOYNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl γ-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 |
