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Monopotassium 7-Aminonaphthalene-1,3-Disulfonate
CAS: 842-15-9 | C10H9KNO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
842-15-9
Molecular Formula:
C10H9KNO6S2
Molecular Mass:
342.41 g/mol
Names and Synonyms:
Monopotassium 7-Aminonaphthalene-1,3-Disulfonate
1,3-Naphthalenedisulfonic acid, 7-amino-, potassium salt (1:1)
1,3-Naphthalenedisulfonic acid, 7-amino-, monopotassium salt
2-Aminonaphthalene-6,8-disulfonic acid monopotassium salt
ANDSAP
Monopotassium 7-aminonaphthalene-1,3-disulfonate
Identifiers:
SMILES:
Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[K]
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);
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 | 342.41 g/mol | CAS Common Chemistry |
| 342.4150000000001 g/mol | RDKit | |
| 341.950835688 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 73.74360000000003 | RDKit |
