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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
Loading 3D structure...
Basic Information
CAS Registry Number:
28749-63-5
Molecular Formula:
C28H31NaO7P
Molecular Mass:
533.51 g/mol
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:?)
1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, sodium salt (1:?)
Phenolphthalein, 5′,5′′-diisopropyl-2′,2′′-dimethyl-, mono(dihydrogen phosphate), sodium salt
1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, sodium salt
Sodium thymolphthalein monophosphate
Identifiers:
SMILES:
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(OP(=O)(O)O)cc2C)OC(=O)c2ccccc21.[Na]
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);
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 | 533.51 g/mol | CAS Common Chemistry |
| 533.5130000000001 g/mol | RDKit | |
| 533.1705092419999 g/mol | RDKit | |
| 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 |
| LogP | 5.808840000000007 | RDKit |
| Molar Refractivity | 142.3663999999999 | RDKit |
