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1,3,6-Naphthalenetrisulfonic Acid, Sodium Salt (1:3)
CAS: 5182-30-9 | C10H8Na3O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5182-30-9
Molecular Formula:
C10H8Na3O9S3
Molecular Mass:
437.34 g/mol
Names and Synonyms:
1,3,6-Naphthalenetrisulfonic Acid, Sodium Salt (1:3)
1,3,6-Naphthalenetrisulfonic acid, sodium salt (1:3)
1,3,6-Naphthalenetrisulfonic acid, trisodium salt
Sodium 1,3,6-naphthalenetrisulfonate
Trisodium 1,3,6-naphthalenetrisulfonate
Trisodium naphthalene-1,3,6-trisulphonate
Trisodium naphthalene-1,3,6-trisulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.[Na].[Na].[Na]
InChI:
InChI=1S/C10H8O9S3.3Na/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19;;;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);;;
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 | 437.34 g/mol | CAS Common Chemistry |
| 437.33600000000007 g/mol | RDKit | |
| 436.902352676 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=2C(C1)=CC(=CC2S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O9S3.3Na/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19;;;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);;; | CAS Common Chemistry |
| InChI Key | InChIKey=NGWYLXQWBJHCSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,6-Naphthalenetrisulfonic acid, sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 163.10999999999999 Ų | RDKit |
| LogP | -0.5624999999999998 | RDKit |
| Molar Refractivity | 90.65380000000005 | RDKit |
