SODIUM 2,2'-METHYLENEBIS(4,6-DI-TERT-BUTYLPHENYL)PHOSPHATE

General Information

MaintermSODIUM 2,2'-METHYLENEBIS(4,6-DI-TERT-BUTYLPHENYL)PHOSPHATE
CAS Reg.No.(or other ID)85209-91-2
Regnum 178.3295

From www.fda.gov

Computed Descriptors

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2D Structure
CID23674278
IUPAC Namesodium;1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
InChIInChI=1S/C29H43O4P.Na/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1
InChI KeyZHROMWXOTYBIMF-UHFFFAOYSA-M
Canonical SMILESCC(C)(C)C1=CC(=C2C(=C1)CC3=CC(=CC(=C3OP(=O)(O2)[O-])C(C)(C)C)C(C)(C)C)C(C)(C)C.[Na+]
Molecular FormulaC29H42NaO4P
Wikipediasodium bis(2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight508.615
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Complexity710.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 O C I A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A S A A A B Q A A A G g A A A C A A D g S A m A A y B o A A A R C A Q i B C A I A C A A A g I A A A i A A E C I g I J i K A E R K A M A A k w B E I i A e A 4 P Q P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area58.6
Monoisotopic Mass508.272
Exact Mass508.272
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count35
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
SubclassPhosphate esters
Intermediate Tree NodesAryl phosphates
Direct ParentAryl phosphodiesters
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsAryl phosphodiester - Benzenoid - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.

From ClassyFire