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503179-70-2 molecular structure
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3-(trifluoromethoxy)benzene-1-sulfonamide

ChemBase ID: 23899
Molecular Formular: C7H6F3NO3S
Molecular Mass: 241.1876496
Monoisotopic Mass: 241.00204872
SMILES and InChIs

SMILES:
c1(cc(ccc1)OC(F)(F)F)S(=O)(=O)N
Canonical SMILES:
FC(Oc1cccc(c1)S(=O)(=O)N)(F)F
InChI:
InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h1-4H,(H2,11,12,13)
InChIKey:
PPKQBZLWPZIXOQ-UHFFFAOYSA-N

Cite this record

CBID:23899 http://www.chembase.cn/molecule-23899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethoxy)benzene-1-sulfonamide
IUPAC Traditional name
3-(trifluoromethoxy)benzenesulfonamide
Synonyms
3-(Trifluoromethoxy)benzenesulfonamide
3-(Trifluoromethoxy)benzenesulphonamide
3-(Trifluoromethoxy)benzenesulfonamide, JRD
3-(三氟甲氧基)苯磺酰胺, JRD
CAS Number
503179-70-2
MDL Number
MFCD03094233
PubChem SID
160987206
PubChem CID
2778304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 2.0103755 
LogD (pH = 7.4) 2.0093794  Log P 2.0103881 
Molar Refractivity 41.2862 cm3 Polarizability 17.814064 Å3
Polar Surface Area 69.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.98076 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-101°C expand Show data source
100-103°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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