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Molecule
1,3-Naphthalenedisulfonic Acid, 7-Hydroxy-, Potassium Salt (1:2)
CAS: 842-18-2 · C10H8K2O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 842-18-2
- Molecular Formula
- C10H8K2O7S2
- Molecular Mass
- 382.50 g/mol
Identifiers
CAS Registry Number
842-18-2
SMILES
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1.[K].[K]
InChI Key
RBMVXEVTYGMEIA-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O7S2.2K/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;
Names and Synonyms
- 1,3-Naphthalenedisulfonic Acid, 7-Hydroxy-, Potassium Salt (1:2) Systematic Name
- 1,3-Naphthalenedisulfonic acid, 7-hydroxy-, potassium salt (1:2) Synonym
- 1,3-Naphthalenedisulfonic acid, 7-hydroxy-, dipotassium salt Synonym
- 2-Naphthol-6,8-disulfonic acid dipotassium salt Synonym
- Dipotassium 2-naphthol-6,8-disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.50 g/mol | CAS Common Chemistry |
| 382.497 g/mol | RDKit | |
| 384.499 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)C1=CC2=CC=C(O)C=C2C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O7S2.2K/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);; | CAS Common Chemistry |
| InChI Key | InChIKey=RBMVXEVTYGMEIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Naphthalenedisulfonic acid, 7-hydroxy-, potassium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 0.27720000000000017 | RDKit |
| 0.2772 | RDKit | |
| Molar Refractivity | 76.75000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 381.898557956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 382.50 g/mol. Edit any field — others recompute live.
