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Molecule
Naphthionic Acid
CAS: 84-86-6 · C10H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-86-6
- Molecular Formula
- C10H9NO3S
- Molecular Mass
- 223.25 g/mol
Identifiers
CAS Registry Number
84-86-6
SMILES
Nc1ccc(S(=O)(=O)O)c2ccccc12
InChI Key
NRZRRZAVMCAKEP-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)
Names and Synonyms
- Naphthionic Acid Common Name
- 1-Naphthalenesulfonic acid, 4-amino- Synonym
- 4-Amino-1-naphthalenesulfonic acid Synonym
- Piria's acid Synonym
- 1,4-Naphthionic acid Synonym
- α-Naphthylamine-4-sulfonic acid Synonym
- 1-Naphthylamine-4-sulfonic acid Synonym
- Naphthionic acid Synonym
- 1-Amino-4-naphthalenesulfonic acid Synonym
- 1-Amino-4-sulfonaphthalene Synonym
- NSC 4155 Synonym
- 4-Aminonaphthalenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.25 g/mol | CAS Common Chemistry |
| 223.25300000000001 g/mol | RDKit | |
| 223.253 g/mol | RDKit | |
| 223.246 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naphthionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(N)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NRZRRZAVMCAKEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-241 °C | CAS Common Chemistry |
| Name | 4-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 | 58.175000000000004 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
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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 |
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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.
