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63995-70-0 molecular structure
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trisodium 3-[bis(3-sulfonatophenyl)phosphanyl]benzene-1-sulfonate

ChemBase ID: 135603
Molecular Formular: C18H12Na3O9PS3
Molecular Mass: 568.420551
Monoisotopic Mass: 567.90741444
SMILES and InChIs

SMILES:
c1cc(cc(c1)S(=O)(=O)[O-])P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Canonical SMILES:
[O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3
InChIKey:
MYAJTCUQMQREFZ-UHFFFAOYSA-K

Cite this record

CBID:135603 http://www.chembase.cn/molecule-135603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 3-[bis(3-sulfonatophenyl)phosphanyl]benzene-1-sulfonate
IUPAC Traditional name
trisodium 3-[bis(3-sulfonatophenyl)phosphanyl]benzenesulfonate
Synonyms
3,3′,3″-Phosphinidynetris(benzenesulfonic acid) trisodium salt
Triphenylphosphine-3,3′,3′′-trisulfonic acid trisodium salt
Tris(3-sulfophenyl)phosphine trisodium salt
Trisodium triphenylphosphine-3,3′,3″-trisulfonate
Triphenylphosphine-3,3′,3′′-trisulfonic acid trisodium salt
Tris(3-sulfophenyl)phosphine trisodium salt hydrate
Triphenylphosphine-3,3',3''-trisulfonic acid trisodium salt hydrate
Sodium 3,3',3''-phosphinetriyltribenzenesulfonate
3,3′,3″-Phosphinidynetris(benzenesulfonic acid) 三钠盐
三(3-磺酰苯基)膦 三钠盐
三苯基膦三间磺酸 三钠盐
三苯基膦三间磺酸钠盐
三苯基膦三间磺酸 三钠盐
三苯基膦-3,3',3''-三磺酸三钠盐水合物
CAS Number
63995-70-0
EC Number
264-596-6
MDL Number
MFCD00145472
Beilstein Number
3584807
PubChem SID
162229877
24889798
PubChem CID
6099338

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.9456832  H Acceptors
H Donor LogD (pH = 5.5) -5.2793946 
LogD (pH = 7.4) -5.2794  Log P 1.512 
Molar Refractivity 110.1253 cm3 Polarizability 45.899418 Å3
Polar Surface Area 171.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in water expand Show data source
Apperance
Crystalline expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (NMR) expand Show data source
95+% expand Show data source
96% (excludes the solvent of recrystallization) expand Show data source
tech. 85% expand Show data source
Grade
purum expand Show data source
Compostion
sulfur content, 16.1-17.8% expand Show data source
Impurities
≤10% water expand Show data source
Linear Formula
P(C6H4SO3Na)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444979 external link
Application
Ligand for Rh- and Ru-based catalyst.1,2
Packaging
5 g in glass bottle
Sigma Aldrich - 93115 external link
Other Notes
Water-soluble triphenylphosphine useful for the preparation of water-soluble organometal catalysts1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Water-soluble phosphone ligand. Use in conjunction with palladium(II) acetate to catalyze Suzuki couplings of arylboronic acids: Tetrahedron Lett., 42, 6523 (2001).
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PATENTS

PATENTS

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INTERNET

INTERNET

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