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1,3,6,8-Pyrenetetrasulfonic Acid, Tetrasodium Salt
CAS: 59572-10-0 | C16H10Na4O12S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59572-10-0
Molecular Formula:
C16H10Na4O12S4
Molecular Mass:
614.47 g/mol
Names and Synonyms:
1,3,6,8-Pyrenetetrasulfonic Acid, Tetrasodium Salt
1,3,6,8-Pyrenetetrasulfonic acid, sodium salt (1:4)
1,3,6,8-Pyrenetetrasulfonic acid, tetrasodium salt
Tetrasodium 1,3,6,8-pyrenetetrasulfonate
Trasar 23299
Identifiers:
SMILES:
O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C16H10O12S4.4Na/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10;;;;/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);;;;
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 | 614.47 g/mol | CAS Common Chemistry |
| 614.4720000000002 g/mol | RDKit | |
| 613.8645868799999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(=C2C=CC=3C=4C(=CC=C1C24)C(=CC3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O12S4.4Na/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10;;;;/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=FOZMRLUCLYYVFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,6,8-Pyrenetetrasulfonic acid, tetrasodium salt | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 217.47999999999996 Ų | RDKit |
| LogP | 0.047600000000000475 | RDKit |
| Molar Refractivity | 132.42040000000006 | RDKit |
