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Ammonium 8-Anilinonaphthalene-1-Sulfonate
CAS: 28836-03-5 | C16H16N2O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
28836-03-5
Molecular Formula:
C16H16N2O3S
Molecular Mass:
316.38 g/mol
Names and Synonyms:
Ammonium 8-Anilinonaphthalene-1-Sulfonate
1-Naphthalenesulfonic acid, 8-(phenylamino)-, ammonium salt (1:1)
1-Naphthalenesulfonic acid, 8-anilino-, monoammonium salt
1-Naphthalenesulfonic acid, 8-(phenylamino)-, monoammonium salt
Ammonium 1-anilinonaphthalene-8-sulfonate
1-Anilino-8-naphthalenesulfonate ammonium salt
Ammonium 8-anilinonaphthalene-1-sulfonate
8-Anilinonaphthalene-1-sulfonic acid ammonium salt
Identifiers:
SMILES:
N.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChI:
InChI=1S/C16H13NO3S.H3N/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20);1H3
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 | 316.38 g/mol | CAS Common Chemistry |
| 316.38200000000006 g/mol | RDKit | |
| 316.088163372 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC2=CC=CC(NC=3C=CC=CC3)=C21.N | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO3S.H3N/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPBNQYLKHUNLQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium 8-anilinonaphthalene-1-sulfonate | 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 | 101.4 Ų | RDKit |
| LogP | 3.9921000000000024 | RDKit |
| Molar Refractivity | 88.50940000000004 | RDKit |
