1(3H)-Isobenzofuranone,3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,ammoniate (1:2) (51027-02-2)

The Thymolphthalein phosphoric acid diammonium salt with the cas number 51027-02-2 is also called Ammonium thymolphthalein monophosphate. The IUPAC name is diazanium[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate. Its molecular formula is C₂₈H₃₇N₂O₇P. It is a new substrate for alkaline & acid phosphatase determinations in serum. It should be stored at -20°C.

The properties of the chemical are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.01; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 112.1 Å²; (13)Enthalpy of Vaporization: 103.03 kJ/mol; (14)Vapour Pressure: 1.05×10^-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]P([O-])(=O)Oc1c(cc(c(c1)C)C3(OC(=O)c2ccccc23)c4cc(c(O)cc4C)C(C)C)C(C)C.[NH4+].[NH4+]
(2)InChI: InChI=1/C28H31O7P.2H3N/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);2*1H3
(3)InChIKey: BMNZZLIMKDQLDD-UHFFFAOYAY