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162104880 molecular structure
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4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

ChemBase ID: 93071
Molecular Formular: C12H9F3N2O3S
Molecular Mass: 318.2716696
Monoisotopic Mass: 318.02859782
SMILES and InChIs

SMILES:
n1cccc(c1Oc1ccc(cc1)S(=O)(=O)N)C(F)(F)F
Canonical SMILES:
FC(c1cccnc1Oc1ccc(cc1)S(=O)(=O)N)(F)F
InChI:
InChI=1S/C12H9F3N2O3S/c13-12(14,15)10-2-1-7-17-11(10)20-8-3-5-9(6-4-8)21(16,18)19/h1-7H,(H2,16,18,19)
InChIKey:
WMLGJYDJAJPBOS-UHFFFAOYSA-N

Cite this record

CBID:93071 http://www.chembase.cn/molecule-93071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
IUPAC Traditional name
4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
Synonyms
2-(4-Sulphamoylphenoxy)-3-(trifluoromethyl)pyridine
4-{[3-(Trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide
PubChem SID
162104880
PubChem CID
51342015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC01471 external link Add to cart Please log in.
Data Source Data ID
PubChem 51342015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.347764  H Acceptors
H Donor LogD (pH = 5.5) 2.3341773 
LogD (pH = 7.4) 2.3337636  Log P 2.3341973 
Molar Refractivity 68.587 cm3 Polarizability 26.33868 Å3
Polar Surface Area 82.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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