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951884-67-6 molecular structure
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3-bromo-N-propyl-5-(trifluoromethyl)benzene-1-sulfonamide

ChemBase ID: 99997
Molecular Formular: C10H11BrF3NO2S
Molecular Mass: 346.1640496
Monoisotopic Mass: 344.96459626
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NCCC
Canonical SMILES:
CCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
InChI:
InChI=1S/C10H11BrF3NO2S/c1-2-3-15-18(16,17)9-5-7(10(12,13)14)4-8(11)6-9/h4-6,15H,2-3H2,1H3
InChIKey:
RASKGVJGSUZJIE-UHFFFAOYSA-N

Cite this record

CBID:99997 http://www.chembase.cn/molecule-99997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-propyl-5-(trifluoromethyl)benzene-1-sulfonamide
IUPAC Traditional name
3-bromo-N-propyl-5-(trifluoromethyl)benzenesulfonamide
Synonyms
3-Bromo-N-propyl-5-(trifluoromethyl)benzenesulphonamide
3-Bromo-5-(N-propylsulphamoyl)benzotrifluoride
3-Bromo-N-propyl-5-(trifluoromethyl)benzenesulfonamide
CAS Number
951884-67-6
MDL Number
MFCD09801014
PubChem SID
162086243
PubChem CID
26986224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26986224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.328409  H Acceptors
H Donor LogD (pH = 5.5) 3.328827 
LogD (pH = 7.4) 3.3243763  Log P 3.3288841 
Molar Refractivity 65.9817 cm3 Polarizability 25.483013 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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