Sodium 2-dicyclohexylphosphino-2,6-dimethoxy-1,1-biphenyl-3-sulfonate hydrate

Product Information

Molecular Formula:
C26H36NaO6PS
Molecular Weight:
512.57 (anhydrous basis)
Description
Sulfonated ligand for palladium-catalyzed Suzuki-Miyaura coupling under aqueous conditions facilitating isolation of the organic products.
Synonyms
SSPhos, SPhos (water soluble), [1,1-Biphenyl]-3-sulfonic acid, 2-(dicyclohexylphosphino)-2,6-dimethoxy- sodium salt
IUPAC Name
sodium;3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonate;hydrate
Canonical SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)[O-])OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.O.[Na+]
InChI
InChI=1S/C26H35O5PS.Na.H2O/c1-30-22-17-18-24(33(27,28)29)26(31-2)25(22)21-15-9-10-16-23(21)32(19-11-5-3-6-12-19)20-13-7-4-8-14-20;;/h9-10,15-20H,3-8,11-14H2,1-2H3,(H,27,28,29);;1H2/q;+1;/p-1
InChI Key
MAPQBSXKBDVINV-UHFFFAOYSA-M
Purity
95 %

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P302 + P352 - P305 + P351 + P338
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
530.18679132 g/mol
Monoisotopic Mass
530.18679132 g/mol
Topological Polar Surface Area
85Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
687
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
3
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-110359097-A The method that On-DNA aromatic compound is obtained by Suzuki coupling reaction in the building of DNA encoding compound library 2019-07-08
KR-20210029156-A Novel synthetic method using natural chemical ligation in influent 2018-05-22
EP-3782995-A1 Histone acetyltransferase (hat) inhibitor and use thereof 2018-04-20
US-2021101891-A1 Histone acetyltransferase (hat) inhibitor and use thereof 2018-04-20
US-2022002278-A9 Histone acetyltransferase (hat) inhibitor and use thereof 2018-04-20
TW-201936614-A Compounds and compositions as endosome steroid (TOLL-LIKE) receptor inhibitors 2018-02-26
WO-2019141131-A1 Bromodomain inhibitor compound and use thereof 2018-01-16
EP-3741758-A1 Bromodomain inhibitor compound and use thereof 2018-01-16
US-2020354371-A1 Bromodomain inhibitor compound and use thereof 2018-01-16
CN-110041333-B Bromodomain inhibitor compounds and uses thereof 2018-01-16
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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