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Phenolphthalein bisphosphate sodium

CAT: 0013-GTR19246545-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19246545-01Size:50 mg
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Description
Phenolphthalein bisphosphate (sodium) is utilized as a biomaterial or organic compound in life sciences research.
CAS Number
68807-90-9
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C1OC (C2=CC=C (C=C2) OP (O[Na]) (O[Na]) =O) (C3=C1C=CC=C3) C4=CC=C (C=C4) OP (O[Na]) (O[Na]) =O
Molecular Formula
C20H12Na4O10P2
Molecular Weight
566.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tetrasodium isobenzofuran-3,3-diylbis(p-phenylene) bis(phosphate)
CAS Number68807-90-9
PubChem CID3085390
IUPAC Nametetrasodium;[4-[3-oxo-1-(4-phosphonatooxyphenyl)-2-benzofuran-1-yl]phenyl] phosphate;dihydrate
Molecular FormulaC20H16Na4O12P2
Molecular Weight602.2
Topological Polar Surface Area173
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity708
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OP(=O)([O-])[O-])C4=CC=C(C=C4)OP(=O)([O-])[O-].O.O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C20H16O10P2.4Na.2H2O/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;;;;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;;;;2*1H2/q;4*+1;;/p-4
InChIKey
QYFYAAPDTZOYPC-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of Tetrasodium isobenzofuran-3,3-diylbis(p-phenylene) bis(phosphate)
CAS: 68807-90-9
CID: 3085390
Formula: C20H16Na4O12P2
MW: 602.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass601.97077706
Monoisotopic Mass601.97077706
Topological Polar Surface Area173 Ų
Heavy Atom Count38
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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