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1039775-34-2 molecular structure
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dicyclohexyl({2-sulfo-9-[3-(4-sulfophenyl)propyl]-9H-fluoren-9-yl})phosphanium hydrogen sulfate

ChemBase ID: 141150
Molecular Formular: C34H42O10PS3
Molecular Mass: 737.860041
Monoisotopic Mass: 737.16777217
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccc(cc1C2(CCCc1ccc(cc1)S(=O)(=O)O)[P+](C1CCCCC1)C1CCCCC1)S(=O)(=O)O.OS(=O)(=O)[O-]
Canonical SMILES:
OS(=O)(=O)c1ccc(cc1)CCCC1(c2ccccc2c2c1cc(cc2)S(=O)(=O)O)[P+](C1CCCCC1)C1CCCCC1.[O-]S(=O)(=O)O
InChI:
InChI=1S/C34H41O6PS2.H2O4S/c35-42(36,37)28-19-17-25(18-20-28)10-9-23-34(41(26-11-3-1-4-12-26)27-13-5-2-6-14-27)32-16-8-7-15-30(32)31-22-21-29(24-33(31)34)43(38,39)40;1-5(2,3)4/h7-8,15-22,24,26-27H,1-6,9-14,23H2,(H,35,36,37)(H,38,39,40);(H2,1,2,3,4)
InChIKey:
HNJNDGZFLWQSEG-UHFFFAOYSA-N

Cite this record

CBID:141150 http://www.chembase.cn/molecule-141150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dicyclohexyl({2-sulfo-9-[3-(4-sulfophenyl)propyl]-9H-fluoren-9-yl})phosphanium hydrogen sulfate
IUPAC Traditional name
dicyclohexyl({2-sulfo-9-[3-(4-sulfophenyl)propyl]fluoren-9-yl})phosphanium hydrogensulfate
Synonyms
cataCXium® FSulf
Dicyclohexyl-{2-sulfo-9-[3-(4-sulfo-phenyl)propyl]-9-fluorenyl}phosphonium-hydrogensulfate
二环己基-{2-磺基-9-[3-(4-磺基-苯基)丙基]-9-芴基}磷鎓硫酸氢盐
CAS Number
1039775-34-2
PubChem SID
162235385
PubChem CID
24878816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688800 external link Add to cart Please log in.
Data Source Data ID
PubChem 24878816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9919337  H Acceptors
H Donor LogD (pH = 5.5) 2.5078232 
LogD (pH = 7.4) 2.5076435  Log P 4.0831356 
Molar Refractivity 172.8989 cm3 Polarizability 70.27318 Å3
Polar Surface Area 108.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C34H43O10PS3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688800 external link
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
Legal Information
cataCXium is a registered trademark of Evonik Degussa GmbH
Protocols & Applications
Efficient Suzuki Coupling with cataCXium Ligands and Complexes

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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