benzyltriphenylphosphonium bisphenol AF salt

General Information

Mainterm	benzyltriphenylphosphonium bisphenol AF salt
CAS Reg.No.(or other ID)	75768-65-9
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	44148777
IUPAC Name	benzyl(triphenyl)phosphanium;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenolate
InChI	InChI=1S/C25H22P.C15H10F6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-20H,21H2;1-8,22-23H/q+1;/p-1
InChI Key	MEMADLITSPCZKR-UHFFFAOYSA-M
Canonical SMILES	C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1=CC(=CC=C1C(C2=CC=C(C=C2)[O-])(C(F)(F)F)C(F)(F)F)O
Molecular Formula	C40H31F6O2P

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	688.65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Complexity	723.0
CACTVS Substructure Key Fingerprint	A A A D c e B 8 M 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 M G D A A A A A A A B V A A A G w g A C A A A D g S I m B A w B o A A A i C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	43.3
Monoisotopic Mass	688.197
Exact Mass	688.197
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	49
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylphosphines and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Phenylphosphines and derivatives
Alternative Parents	Diphenylmethanes Organic oxides Organic cations Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Phenoxides Organofluorides Alkyl fluorides Organophosphorus compounds
Molecular Framework	Not available
Substituents	Triphenylphosphine - Diphenylmethane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Phenoxide - Phenylphosphine - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organophosphorus compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.

From ClassyFire