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Molecule
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
Identifiers
CAS Registry Number
81-16-3
SMILES
Nc1ccc2ccccc2c1S(=O)(=O)O
InChI Key
GWIAAIUASRVOIA-UHFFFAOYSA-N
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)
Names and Synonyms
- Tobias Acid Synonym
- 1-Naphthalenesulfonic acid, 2-amino- Synonym
- 2-Amino-1-naphthalenesulfonic acid Synonym
- 2-Naphthylamine-1-sulfonic acid Synonym
- Tobias acid Synonym
- 1-Sulfo-2-naphthylamine Synonym
- NSC 5523 Synonym
- 2-Aminonaphthalenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.25 g/mol | CAS Common Chemistry |
| 223.253 g/mol | RDKit | |
| 223.246 g/mol | chempirical lib | |
| 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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 = 223.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3S.
