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Molecule
1(3H)-Isobenzofuranone, 3,3-Bis[4-(Phosphonooxy)Phenyl]-, Sodium Salt (1:4)
CAS: 68807-90-9 · C20H16Na4O10P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68807-90-9
- Molecular Formula
- C20H16Na4O10P2
- Molecular Mass
- 570.25 g/mol
Identifiers
CAS Registry Number
68807-90-9
SMILES
O=C1OC(c2ccc(OP(=O)(O)O)cc2)(c2ccc(OP(=O)(O)O)cc2)c2ccccc21.[Na].[Na].[Na].[Na]
InChI Key
OXOCDDRINVOKHT-UHFFFAOYSA-N
InChI
InChI=1S/C20H16O10P2.4Na/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;;;
Names and Synonyms
- 1(3H)-Isobenzofuranone, 3,3-Bis[4-(Phosphonooxy)Phenyl]-, Sodium Salt (1:4) Systematic Name
- 1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]-, sodium salt (1:4) Synonym
- 1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]-, tetrasodium salt Synonym
- Phenolphthalein, bis(dihydrogen phosphate), tetrasodium salt Synonym
- Phenolphthalein, diphosphate, tetrasodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.25 g/mol | CAS Common Chemistry |
| 570.2460000000001 g/mol | RDKit | |
| 570.246 g/mol | RDKit | |
| 574.278 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC(C2=CC=C(OP(=O)(O)O)C=C2)(C3=CC=C(OP(=O)(O)O)C=C3)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O10P2.4Na/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=OXOCDDRINVOKHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]-, sodium salt (1:4) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 159.82 Ų | RDKit |
| LogP | 1.5687000000000009 | RDKit |
| 1.5687 | RDKit | |
| Molar Refractivity | 132.98369999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 569.980947092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 570.25 g/mol. Edit any field — others recompute live.
