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dicyclohexyl({2-sulfo-9-[3-(4-sulfophenyl)propyl]-9H-fluoren-9-yl})phosphanium hydrogen sulfate
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ChemBase ID:
141150
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Molecular Formular:
C34H42O10PS3
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Molecular Mass:
737.860041
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Monoisotopic Mass:
737.16777217
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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
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Cite this record
CBID:141150 http://www.chembase.cn/molecule-141150.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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dicyclohexyl({2-sulfo-9-[3-(4-sulfophenyl)propyl]-9H-fluoren-9-yl})phosphanium hydrogen sulfate
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IUPAC Traditional name
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dicyclohexyl({2-sulfo-9-[3-(4-sulfophenyl)propyl]fluoren-9-yl})phosphanium hydrogensulfate
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Synonyms
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cataCXium® FSulf
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Dicyclohexyl-{2-sulfo-9-[3-(4-sulfo-phenyl)propyl]-9-fluorenyl}phosphonium-hydrogensulfate
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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
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-1.9919337
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.5078232
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LogD (pH = 7.4)
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2.5076435
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Log P
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4.0831356
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Molar Refractivity
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172.8989 cm3
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Polarizability
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70.27318 Å3
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Polar Surface Area
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108.74 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
688800
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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 |
PATENTS
PATENTS
PubChem Patent
Google Patent