chempirical

Sodium thymolphthalein monophosphate

C28H30NaO7PCAS 28749-63-5532.50 g/mol

Open in Covalent MOL file
OHOPO−OHOOONa+
EsterLactonePhenolPhosphate

Properties

Molecular formula
C28H30NaO7P
Molar mass
532.50 g/mol
Exact mass
532.1627 Da
logP
5.81Crippen estimate
Polar surface area
113.3 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
6

Identifiers

CAS number
28749-63-5
SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(OP([O-])(=O)O)cc2C)OC(=O)c2ccccc12.[Na+]
InChIKey
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);

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 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

Work with Sodium thymolphthalein monophosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Thymolphthalein125-20-271 % similar P-Xylenolphthalein50984-88-854 % similar Thymol blue sodium salt62625-21-246 % similar O-Cresolphthalein596-27-044 % similar Thymol blue76-61-944 % similar Naphtholphthalein596-01-041 % similar Dichlorofluorescein76-54-041 % similar 1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]-, sodium salt (1:4)68807-90-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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