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957062-76-9 molecular structure
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2-bromo-N-butyl-4-(trifluoromethoxy)benzene-1-sulfonamide

ChemBase ID: 96869
Molecular Formular: C11H13BrF3NO3S
Molecular Mass: 376.1900296
Monoisotopic Mass: 374.97516094
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)NCCCC
Canonical SMILES:
CCCCNS(=O)(=O)c1ccc(cc1Br)OC(F)(F)F
InChI:
InChI=1S/C11H13BrF3NO3S/c1-2-3-6-16-20(17,18)10-5-4-8(7-9(10)12)19-11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKey:
RJZRYTZXGFVGDS-UHFFFAOYSA-N

Cite this record

CBID:96869 http://www.chembase.cn/molecule-96869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-butyl-4-(trifluoromethoxy)benzene-1-sulfonamide
IUPAC Traditional name
2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide
Synonyms
2-Bromo-N-butyl-4-(trifluoromethoxy)benzenesulphonamide
CAS Number
957062-76-9
PubChem SID
162083513
PubChem CID
26985676

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 26985676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.260508  H Acceptors
H Donor LogD (pH = 5.5) 4.326649 
LogD (pH = 7.4) 4.321451  Log P 4.326716 
Molar Refractivity 67.6793 cm3 Polarizability 28.065409 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

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