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432028-10-9 molecular structure
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1-bromo-3,5-bis(pentafluoro-$l^{6}-sulfanyl)benzene

ChemBase ID: 97765
Molecular Formular: C6H3BrF10S2
Molecular Mass: 409.106052
Monoisotopic Mass: 407.8699863
SMILES and InChIs

SMILES:
S(c1cc(cc(c1)Br)S(F)(F)(F)(F)F)(F)(F)(F)(F)F
Canonical SMILES:
Brc1cc(cc(c1)S(F)(F)(F)(F)F)S(F)(F)(F)(F)F
InChI:
InChI=1S/C6H3BrF10S2/c7-4-1-5(18(8,9,10,11)12)3-6(2-4)19(13,14,15,16)17/h1-3H
InChIKey:
DGYQEZASMTZUGL-UHFFFAOYSA-N

Cite this record

CBID:97765 http://www.chembase.cn/molecule-97765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,5-bis(pentafluoro-$l^{6}-sulfanyl)benzene
IUPAC Traditional name
1-bromo-3,5-bis(pentafluoro-$l^{6}-sulfanyl)benzene
Synonyms
1,3-Bis(pentafluorothio)-5-bromobenzene
3,5-Bis(pentafluorothio)bromobenzene
CAS Number
432028-10-9
MDL Number
MFCD18071067
PubChem SID
162084319
PubChem CID
10158396

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC49107 external link Add to cart Please log in.
Data Source Data ID
PubChem 10158396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.665606  H Acceptors
H Donor LogD (pH = 5.5) 6.6036 
LogD (pH = 7.4) 6.6036  Log P 6.6036 
Molar Refractivity 59.038 cm3 Polarizability 21.741314 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
65-67°C expand Show data source
Storage Warning
Flammable/Harmful/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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