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Molecule
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
Identifiers
CAS Registry Number
28836-03-5
SMILES
N.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChI Key
IPBNQYLKHUNLQE-UHFFFAOYSA-N
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
Names and Synonyms
- Ammonium 8-Anilinonaphthalene-1-Sulfonate Common Name
- 1-Naphthalenesulfonic acid, 8-(phenylamino)-, ammonium salt (1:1) Synonym
- 1-Naphthalenesulfonic acid, 8-anilino-, monoammonium salt Synonym
- 1-Naphthalenesulfonic acid, 8-(phenylamino)-, monoammonium salt Synonym
- Ammonium 1-anilinonaphthalene-8-sulfonate Synonym
- 1-Anilino-8-naphthalenesulfonate ammonium salt Synonym
- Ammonium 8-anilinonaphthalene-1-sulfonate Synonym
- 8-Anilinonaphthalene-1-sulfonic acid ammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.38 g/mol | CAS Common Chemistry |
| 316.38200000000006 g/mol | RDKit | |
| 316.382 g/mol | RDKit | |
| 316.375 g/mol | chempirical lib | |
| 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 |
| 110.4 Ų | chempirical lib | |
| LogP | 3.9921000000000024 | RDKit |
| 3.9921 | RDKit | |
| Molar Refractivity | 88.50940000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 316.088163372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 316.38 g/mol. Edit any field — others recompute live.
