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Molecule
8-Anilinonaphthalene-1-Sulfonic Acid
CAS: 82-76-8 · C16H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82-76-8
- Molecular Formula
- C16H13NO3S
- Molecular Mass
- 299.35 g/mol
Identifiers
CAS Registry Number
82-76-8
SMILES
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChI Key
FWEOQOXTVHGIFQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO3S/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)
Names and Synonyms
- 8-Anilinonaphthalene-1-Sulfonic Acid Synonym
- 1-Naphthalenesulfonic acid, 8-(phenylamino)- Synonym
- 1-Naphthalenesulfonic acid, 8-anilino- Synonym
- 8-(Phenylamino)-1-naphthalenesulfonic acid Synonym
- 8-Anilino-1-naphthalenesulfonic acid Synonym
- ANS Synonym
- 1-Anilino-8-naphthalenesulfonic acid Synonym
- 1-(Phenylamino)-8-naphthalenesulfonic acid Synonym
- Phenyl peri acid Synonym
- Peri acid, phenyl- Synonym
- ANS (fluorescent probe) Synonym
- NSC 1746 Synonym
- 8-Anilino-1-naphthalenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.35 g/mol | CAS Common Chemistry |
| 299.35100000000006 g/mol | RDKit | |
| 299.351 g/mol | RDKit | |
| 299.344 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/8-Anilinonaphthalene-1-sulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC2=CC=CC(NC=3C=CC=CC3)=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO3S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Anilino-1-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 3.8301000000000016 | RDKit |
| 3.8301 | RDKit | |
| Molar Refractivity | 83.48730000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 299.061614276 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 = 299.35 g/mol. Edit any field — others recompute live.
