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Molecule
1(3H)-Isobenzofuranone, 3-[4-Hydroxy-2-Methyl-5-(1-Methylethyl)Phenyl]-3-[2-Methyl-5-(1-Methylethyl)-4-(Phosphonooxy)Phenyl]-, Sodium Salt (1:?)
CAS: 28749-63-5 · C28H31NaO7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28749-63-5
- Molecular Formula
- C28H31NaO7P
- Molecular Mass
- 533.51 g/mol
Identifiers
CAS Registry Number
28749-63-5
SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(OP(=O)(O)O)cc2C)OC(=O)c2ccccc21.[Na]
InChI Key
OJWQGJRXUBKJHM-UHFFFAOYSA-N
InChI
InChI=1S/C28H31O7P.Na/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;/h7-16,29H,1-6H3,(H2,31,32,33);
Names and Synonyms
- 1(3H)-Isobenzofuranone, 3-[4-Hydroxy-2-Methyl-5-(1-Methylethyl)Phenyl]-3-[2-Methyl-5-(1-Methylethyl)-4-(Phosphonooxy)Phenyl]-, Sodium Salt (1:?) Systematic Name
- 1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, sodium salt (1:?) Synonym
- Phenolphthalein, 5′,5′′-diisopropyl-2′,2′′-dimethyl-, mono(dihydrogen phosphate), sodium salt Synonym
- 1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, sodium salt Synonym
- Sodium thymolphthalein monophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 533.51 g/mol | CAS Common Chemistry |
| 533.5130000000001 g/mol | RDKit | |
| 533.513 g/mol | RDKit | |
| 534.521 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC(C=2C=CC=CC12)(C3=CC(=C(O)C=C3C)C(C)C)C4=CC(=C(OP(=O)(O)O)C=C4C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H31O7P.Na/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;/h7-16,29H,1-6H3,(H2,31,32,33); | CAS Common Chemistry |
| InChI Key | InChIKey=OJWQGJRXUBKJHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, sodium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.29000000000002 Ų | RDKit |
| 113.29 Ų | RDKit | |
| LogP | 5.808840000000007 | RDKit |
| 5.8088 | RDKit | |
| Molar Refractivity | 142.3663999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 533.1705092419999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 533.51 g/mol. Edit any field — others recompute live.
