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Structure

2'-Dicyclohexylphosphino-2,6-di-i-propyl-4-sulfonato-1,1'-biphenyl hydrate sodium salt

CAS
870245-84-4
Catalog Number
ACM870245844
Category
Organic Phosphine Compounds
Molecular Weight
554.702g/mol
Molecular Formula
C30H44NaO4PS;

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Specification

Synonyms
AK122632; C30H44NaO4PS; Sodium 2'-(dicyclohexylphosphino)-2,6-diisopropyl-[1,1'-biphenyl]-4-sulfonate hydrate; sodium; DTXSID00855870; Sodium 2'-(dicyclohexylphosphanyl)-2,6-di(propan-2-yl)[1,1'-biphenyl]-4-sulfonate--water (1/1/1); sodium 2'-(dicyclohexylphosphanyl)-2,6-diisopropyl-[1,1'-biphenyl]-4-sulfonate hydrate; 2'-DICYCLOHEXYLPHOSPHINO-2,6-DI-I-PROPYL-4-SULFONATO-1,1'-BIPHENYL HYDRATE SODIUM SALT; SCHEMBL2673886; XPHOS-SO3NA HYDRATE;
IUPAC Name
sodium;4-(2-dicyclohexylphosphanylphenyl)-3,5-di(propan-2-yl)benzenesulfonate;hydrate;
Canonical SMILES
CC(C)C1=CC(=CC(=C1C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C)S(=O)(=O)[O-].O.[Na+];
InChI
InChI=1S/C30H43O3PS.Na.H₂O/c1-21(2)27-19-25(35(31,32)33)20-28(22(3)4)30(27)26-17-11-12-18-29(26)34(23-13-7-5-8-14-23)24-15-9-6-10-16-24;;/h11-12,17-24H,5-10,13-16H2,1-4H3,(H,31,32,33);;1H2/q;+1;/p-1;
InChI Key
JMGIRGSNIJFBDI-UHFFFAOYSA-M;
Application
Water soluble catalyst for Sonogashira coupling reactions

Water soluble catalyst for coupling of benzyl chloride and terminal alkynes.

Water soluble ligand for cyanation of aryl chlorides and aryl sulfonates with potassium ferrocyanide.
Complexity
719
Covalently-Bonded Unit Count
3
Exact Mass
554.26g/mol
H-Bond Acceptor
4
H-Bond Donor
1
Heavy Atom Count
37
Monoisotopic Mass
554.26g/mol
Rotatable Bond Count
7
Topological Polar Surface Area
66.6A^2
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