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525560-81-0 molecular structure
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3,4-bis[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]benzene-1-sulfonyl chloride

ChemBase ID: 155001
Molecular Formular: C26H15ClF6O6S
Molecular Mass: 604.9021192
Monoisotopic Mass: 604.0182062
SMILES and InChIs

SMILES:
c1cc(ccc1c1ccc(cc1c1ccc(cc1)C(=O)CC(=O)C(F)(F)F)S(=O)(=O)Cl)C(=O)CC(=O)C(F)(F)F
Canonical SMILES:
O=C(c1ccc(cc1)c1ccc(cc1c1ccc(cc1)C(=O)CC(=O)C(F)(F)F)S(=O)(=O)Cl)CC(=O)C(F)(F)F
InChI:
InChI=1S/C26H15ClF6O6S/c27-40(38,39)18-9-10-19(14-1-5-16(6-2-14)21(34)12-23(36)25(28,29)30)20(11-18)15-3-7-17(8-4-15)22(35)13-24(37)26(31,32)33/h1-11H,12-13H2
InChIKey:
CJRMAUPUOUJYMF-UHFFFAOYSA-N

Cite this record

CBID:155001 http://www.chembase.cn/molecule-155001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-bis[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]benzene-1-sulfonyl chloride
IUPAC Traditional name
3,4-bis[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]benzenesulfonyl chloride
Synonyms
1,1′-[4′-(Chlorosulfonyl)-o-terphenyl-4,4″-diyl]bis(4,4,4-trifluoro-1,3-butanedione)
4,4″-Bis(4,4,4-trifluoro-1,3-dioxobutyl)-o-terphenyl-4′-sulfonyl chloride
CAS Number
525560-81-0
MDL Number
MFCD08702658
PubChem SID
24847140
162249139
PubChem CID
16211207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
11319 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3541408  H Acceptors
H Donor LogD (pH = 5.5) 7.0316086 
LogD (pH = 7.4) 6.654144  Log P 7.0376596 
Molar Refractivity 133.141 cm3 Polarizability 51.890568 Å3
Polar Surface Area 102.42 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 385 nm; λem 614 nm in 0.1 M Tris pH 8.0, Eu3+ 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 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
≥95.0% (HPCE) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C26H15ClF6O6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 11319 external link
Application
suitable for the fluorometric detection of EU3+

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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