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Molecule
6-Amino-2-Naphthalenesulfonic Acid
CAS: 93-00-5 · C10H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-00-5
- Molecular Formula
- C10H9NO3S
- Molecular Mass
- 223.25 g/mol
Identifiers
CAS Registry Number
93-00-5
SMILES
Nc1ccc2cc(S(=O)(=O)O)ccc2c1
InChI Key
SEMRCUIXRUXGJX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)
Names and Synonyms
- 6-Amino-2-Naphthalenesulfonic Acid Synonym
- 2-Naphthalenesulfonic acid, 6-amino- Synonym
- 6-Amino-2-naphthalenesulfonic acid Synonym
- Broenner's acid Synonym
- Bronner acid Synonym
- Bronner's acid Synonym
- 2-Naphthylamine-6-sulfonic acid Synonym
- 6-Naphthylamine-2-sulfonic acid Synonym
- Phenamine Fast Scarlet 4BGP Synonym
- Pontamine Fast Scarlet 4BA Synonym
- 2-Amino-6-sulfonaphthalene Synonym
- 2-Amino-6-naphthalenesulfonic acid Synonym
- 2-Amino-6-naphthylsulfonic acid Synonym
- 6-Sulfo-2-naphthylamine Synonym
- Amino-Schaeffer acid Synonym
- NSC 31511 Synonym
- NSC 4985 Synonym
- 2-Naphthylamino-6-sulfonic 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 | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C2C=C(N)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SEMRCUIXRUXGJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-2-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 | 58.17500000000001 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
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2
1
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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 = 223.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3S.
