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Molecule
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
Identifiers
CAS Registry Number
59572-10-0
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 Key
FOZMRLUCLYYVFL-UHFFFAOYSA-N
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);;;;
Names and Synonyms
- 1,3,6,8-Pyrenetetrasulfonic Acid, Tetrasodium Salt Synonym
- 1,3,6,8-Pyrenetetrasulfonic acid, sodium salt (1:4) Synonym
- 1,3,6,8-Pyrenetetrasulfonic acid, tetrasodium salt Synonym
- Tetrasodium 1,3,6,8-pyrenetetrasulfonate Synonym
- Trasar 23299 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.47 g/mol | CAS Common Chemistry |
| 614.4720000000002 g/mol | RDKit | |
| 614.472 g/mol | RDKit | |
| 618.476 g/mol | chempirical lib | |
| 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 |
| 217.48 Ų | RDKit | |
| LogP | 0.047600000000000475 | RDKit |
| 0.0476 | RDKit | |
| Molar Refractivity | 132.42040000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 613.8645868799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 614.47 g/mol. Edit any field — others recompute live.
