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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
Names and Synonyms:
8-Anilinonaphthalene-1-Sulfonic Acid
1-Naphthalenesulfonic acid, 8-(phenylamino)-
1-Naphthalenesulfonic acid, 8-anilino-
8-(Phenylamino)-1-naphthalenesulfonic acid
8-Anilino-1-naphthalenesulfonic acid
ANS
1-Anilino-8-naphthalenesulfonic acid
1-(Phenylamino)-8-naphthalenesulfonic acid
Phenyl peri acid
Peri acid, phenyl-
ANS (fluorescent probe)
NSC 1746
8-Anilino-1-naphthalenesulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
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)
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 | 299.35 g/mol | CAS Common Chemistry |
| 299.35100000000006 g/mol | RDKit | |
| 299.061614276 g/mol | RDKit | |
| 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 |
| 8-Anilinonaphthalene-1-sulfonic 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 |
| Molar Refractivity | 83.48730000000005 | RDKit |
