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Tobias Acid
CAS: 81-16-3 | C10H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-16-3
Molecular Formula:
C10H9NO3S
Molecular Mass:
223.25 g/mol
Names and Synonyms:
Tobias Acid
1-Naphthalenesulfonic acid, 2-amino-
2-Amino-1-naphthalenesulfonic acid
2-Naphthylamine-1-sulfonic acid
Tobias acid
1-Sulfo-2-naphthylamine
NSC 5523
2-Aminonaphthalenesulfonic acid
Identifiers:
SMILES:
Nc1ccc2ccccc2c1S(=O)(=O)O
InChI:
InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)
Key Properties
Melting Point
180 °C
CAS Common Chemistry
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 | 223.25 g/mol | CAS Common Chemistry |
| 223.253 g/mol | RDKit | |
| 223.030314148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tobias_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=C(N)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GWIAAIUASRVOIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 2-Amino-1-naphthalenesulfonic acid | CAS Common Chemistry |
| Tobias acid | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.6687 | RDKit |
| Molar Refractivity | 58.17500000000002 | RDKit |
