Back to Search
Molecule
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
Identifiers
CAS Registry Number
5182-30-9
SMILES
O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.[Na].[Na].[Na]
InChI Key
NGWYLXQWBJHCSO-UHFFFAOYSA-N
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);;;
Names and Synonyms
- 1,3,6-Naphthalenetrisulfonic Acid, Sodium Salt (1:3) Systematic Name
- 1,3,6-Naphthalenetrisulfonic acid, sodium salt (1:3) Synonym
- 1,3,6-Naphthalenetrisulfonic acid, trisodium salt Synonym
- Sodium 1,3,6-naphthalenetrisulfonate Synonym
- Trisodium 1,3,6-naphthalenetrisulfonate Synonym
- Trisodium naphthalene-1,3,6-trisulphonate Synonym
- Trisodium naphthalene-1,3,6-trisulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.34 g/mol | CAS Common Chemistry |
| 437.33600000000007 g/mol | RDKit | |
| 437.336 g/mol | RDKit | |
| 440.339 g/mol | chempirical lib | |
| 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 |
| 163.11 Ų | RDKit | |
| LogP | -0.5624999999999998 | RDKit |
| -0.5625 | RDKit | |
| Molar Refractivity | 90.65380000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 436.902352676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 437.34 g/mol. Edit any field — others recompute live.
