| CAS Number | 123359-43-3 |
| Catalog Number | AG009AHD(AGN-PC-0JLII6) |
| Chemical Name | disodium [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate hydrate |
| IUPAC Name | disodium;[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate |
| InChI | InChI=1S/C28H31O7P.2Na.H2O/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);;;1H2/q;2*+1;/p-2 |
| InChI Key | VXAAAGIFNPRCKZ-UHFFFAOYSA-L |
| MDL Number | MFCD00149380 |
| Molecular Formula | C28H31Na2O8P |
| Molecular Weight | 572.4942 |
| SMILES | O=P([O-])([O-])OC1=CC(C)=C(C(C2=CC=CC=C23)(C4=CC(C(C)C)=C(O)C=C4C)OC3=O)C=C1C(C)C.[H]O[H].[Na+].[Na+] |
| Synonyms | 123359-43-3,
Thymolphthalein monophosphate disodium salt hydrate,
Thymolphthalein monophosphoric acid disodium salt trihydrate,
MFCD00149380,
AKOS024370841,
A-8304,
Thymolphthalein monophosphoric acid disodium salt.xH2O,
sodium 4-(1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)-2-isopropyl-5-methylphenyl phosphate hydrate,
TMP Disodium Salt,
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| Complexity | 828 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 572.155g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 572.501g/mol |
| Monoisotopic Mass | 572.155g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 120A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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