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957062-74-7 molecular structure
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2-bromo-N-ethyl-4-(trifluoromethoxy)benzene-1-sulfonamide

ChemBase ID: 96868
Molecular Formular: C9H9BrF3NO3S
Molecular Mass: 348.1368696
Monoisotopic Mass: 346.94386081
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)NCC
Canonical SMILES:
CCNS(=O)(=O)c1ccc(cc1Br)OC(F)(F)F
InChI:
InChI=1S/C9H9BrF3NO3S/c1-2-14-18(15,16)8-4-3-6(5-7(8)10)17-9(11,12)13/h3-5,14H,2H2,1H3
InChIKey:
MTKFSLMOTTXCNW-UHFFFAOYSA-N

Cite this record

CBID:96868 http://www.chembase.cn/molecule-96868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-ethyl-4-(trifluoromethoxy)benzene-1-sulfonamide
IUPAC Traditional name
2-bromo-N-ethyl-4-(trifluoromethoxy)benzenesulfonamide
Synonyms
2-Bromo-N-ethyl-4-(trifluoromethoxy)benzenesulphonamide
CAS Number
957062-74-7
PubChem SID
162083512
PubChem CID
26985674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26985674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.261372  H Acceptors
H Donor LogD (pH = 5.5) 3.359558 
LogD (pH = 7.4) 3.3543706  Log P 3.3596249 
Molar Refractivity 58.5543 cm3 Polarizability 24.526272 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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