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308103-66-4 molecular structure
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dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzene-1-sulfonate hydrate

ChemBase ID: 151063
Molecular Formular: C18H15K2O7PS2
Molecular Mass: 516.607861
Monoisotopic Mass: 515.92709481
SMILES and InChIs

SMILES:
c1ccc(cc1)P(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].O.[K+].[K+]
Canonical SMILES:
[O-]S(=O)(=O)c1ccc(cc1)P(c1ccc(cc1)S(=O)(=O)[O-])c1ccccc1.O.[K+].[K+]
InChI:
InChI=1S/C18H15O6PS2.2K.H2O/c19-26(20,21)17-10-6-15(7-11-17)25(14-4-2-1-3-5-14)16-8-12-18(13-9-16)27(22,23)24;;;/h1-13H,(H,19,20,21)(H,22,23,24);;;1H2/q;2*+1;/p-2
InChIKey:
PRAGZPSLQQRHKD-UHFFFAOYSA-L

Cite this record

CBID:151063 http://www.chembase.cn/molecule-151063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzene-1-sulfonate hydrate
IUPAC Traditional name
dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzenesulfonate hydrate
Synonyms
4,4′-(Phenylphosphinidene)bis(benzenesulfonic acid) dipotassium salt hydrate
4,4′-(苯基磷烯)二(苯磺酸) 二钾盐 水合物
CAS Number
308103-66-4
MDL Number
MFCD01321353
PubChem SID
162245222
24871621
PubChem CID
71311499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
479497 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1673717  H Acceptors
H Donor LogD (pH = 5.5) -1.8173904 
LogD (pH = 7.4) -1.8173999  Log P 2.7102 
Molar Refractivity 100.6245 cm3 Polarizability 41.25098 Å3
Polar Surface Area 114.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
370 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 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
Purity
97% expand Show data source
Linear Formula
C6H5P(C6H4SO3K)2·xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479497 external link
Packaging
1, 2.5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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