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Molecule
Monopotassium 7-Aminonaphthalene-1,3-Disulfonate
CAS: 842-15-9 · C10H9KNO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 842-15-9
- Molecular Formula
- C10H9KNO6S2
- Molecular Mass
- 342.41 g/mol
Identifiers
CAS Registry Number
842-15-9
SMILES
Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[K]
InChI Key
QNHMTLCVDUMUFH-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6S2.K/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);
Names and Synonyms
- Monopotassium 7-Aminonaphthalene-1,3-Disulfonate Systematic Name
- 1,3-Naphthalenedisulfonic acid, 7-amino-, potassium salt (1:1) Synonym
- 1,3-Naphthalenedisulfonic acid, 7-amino-, monopotassium salt Synonym
- 2-Aminonaphthalene-6,8-disulfonic acid monopotassium salt Synonym
- ANDSAP Synonym
- Monopotassium 7-aminonaphthalene-1,3-disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.41 g/mol | CAS Common Chemistry |
| 342.4150000000001 g/mol | RDKit | |
| 342.415 g/mol | RDKit | |
| 343.409 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)C1=CC2=CC=C(N)C=C2C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6S2.K/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;/h1-5H,11H2,(H,12,13,14)(H,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=QNHMTLCVDUMUFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Monopotassium 7-aminonaphthalene-1,3-disulfonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.76 Ų | RDKit |
| LogP | 0.5345999999999999 | RDKit |
| 0.5346 | RDKit | |
| Molar Refractivity | 73.74360000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 341.950835688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 342.41 g/mol. Edit any field — others recompute live.
