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351003-22-0 molecular structure
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2-sulfonyl-1,4-bis(trifluoromethyl)benzene

ChemBase ID: 797109
Molecular Formular: C8H3F6O2S
Molecular Mass: 277.1636392
Monoisotopic Mass: 276.97579466
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(F)(F)F)C(F)(F)F)[S](=O)=O
Canonical SMILES:
O=[S](=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H4F6O2S/c9-7(10,11)4-1-2-5(8(12,13)14)6(3-4)17(15)16/h1-3,17H
InChIKey:
PCTJULSDDKCULP-UHFFFAOYSA-N

Cite this record

CBID:797109 http://www.chembase.cn/molecule-797109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfonyl-1,4-bis(trifluoromethyl)benzene
IUPAC Traditional name
2-sulfonyl-1,4-bis(trifluoromethyl)benzene
Synonyms
2,5-Bis(trifluoroMethyl)benzene-1-sulfonyl
CAS Number
351003-22-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5803 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0365844  H Acceptors
H Donor LogD (pH = 5.5) 2.1957202 
LogD (pH = 7.4) 2.119774  Log P 2.9535 
Molar Refractivity 46.8633 cm3 Polarizability 17.550482 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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