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959996-58-8 molecular structure
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6-(trifluoromethyl)pyridine-3-sulfonyl chloride

ChemBase ID: 32072
Molecular Formular: C6H3ClF3NO2S
Molecular Mass: 245.6067296
Monoisotopic Mass: 244.95251168
SMILES and InChIs

SMILES:
c1c(ccc(n1)C(F)(F)F)S(=O)(=O)Cl
Canonical SMILES:
FC(c1ccc(cn1)S(=O)(=O)Cl)(F)F
InChI:
InChI=1S/C6H3ClF3NO2S/c7-14(12,13)4-1-2-5(11-3-4)6(8,9)10/h1-3H
InChIKey:
NSGLNIQAWVNZFB-UHFFFAOYSA-N

Cite this record

CBID:32072 http://www.chembase.cn/molecule-32072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)pyridine-3-sulfonyl chloride
IUPAC Traditional name
6-(trifluoromethyl)pyridine-3-sulfonyl chloride
Synonyms
6-(Trifluoromethyl)pyridine-3-sulfonyl chloride
6-(Trifluoromethyl)-3-pyridinesulfonyl Chloride
6-Trifluoromethyl-3-pyridinesulfonyl Chloride
CAS Number
959996-58-8
MDL Number
MFCD10699112
PubChem SID
160995379
PubChem CID
45594311

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9655752  LogD (pH = 7.4) 1.9655752 
Log P 1.9655752  Molar Refractivity 43.697 cm3
Polarizability 17.110054 Å3 Polar Surface Area 47.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791535 external link
Used for the preparation of N-sulfonamido polycyclic pyrazolyl compounds for treatment of cognitive disorders.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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