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15183-81-0 molecular structure
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2,4-ditrifluoromethanesulfonylphenol

ChemBase ID: 253179
Molecular Formular: C8H4F6O5S2
Molecular Mass: 358.2347792
Monoisotopic Mass: 357.94043455
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(S(=O)(=O)C(F)(F)F)ccc1O)C(F)(F)F
Canonical SMILES:
Oc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C8H4F6O5S2/c9-7(10,11)20(16,17)4-1-2-5(15)6(3-4)21(18,19)8(12,13)14/h1-3,15H
InChIKey:
YLVSVWPYINMRPI-UHFFFAOYSA-N

Cite this record

CBID:253179 http://www.chembase.cn/molecule-253179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-ditrifluoromethanesulfonylphenol
IUPAC Traditional name
2,4-ditrifluoromethanesulfonylphenol
Synonyms
2,4-bis[(trifluoromethyl)sulfonyl]phenol
CAS Number
15183-81-0
MDL Number
MFCD08729237
PubChem SID
164309089
PubChem CID
12407025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26648 external link Add to cart Please log in.
Data Source Data ID
PubChem 12407025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.31866  H Acceptors
H Donor LogD (pH = 5.5) 3.8237033 
LogD (pH = 7.4) 2.5155501  Log P 4.2171187 
Molar Refractivity 55.7061 cm3 Polarizability 22.692606 Å3
Polar Surface Area 88.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.102 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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