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2706-92-5 molecular structure
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6-chloro-1H-purine-2-sulfonyl fluoride

ChemBase ID: 796577
Molecular Formular: C5H2ClFN4O2S
Molecular Mass: 236.6113832
Monoisotopic Mass: 235.95710222
SMILES and InChIs

SMILES:
c1nc2c([nH]c(nc2n1)S(=O)(=O)F)Cl
Canonical SMILES:
Clc1[nH]c(nc2c1ncn2)S(=O)(=O)F
InChI:
InChI=1S/C5H2ClFN4O2S/c6-3-2-4(9-1-8-2)11-5(10-3)14(7,12)13/h1H,(H,8,9,10,11)
InChIKey:
QVUAWHQMKAWAFB-UHFFFAOYSA-N

Cite this record

CBID:796577 http://www.chembase.cn/molecule-796577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1H-purine-2-sulfonyl fluoride
IUPAC Traditional name
6-chloro-1H-purine-2-sulfonyl fluoride
Synonyms
6-Chloro-1H-purine-2-sulfonyl fluoride
CAS Number
2706-92-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3474 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3474 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1830678  H Acceptors
H Donor LogD (pH = 5.5) -0.2322771 
LogD (pH = 7.4) -0.23227715  Log P -0.21246976 
Molar Refractivity 46.7945 cm3 Polarizability 18.409693 Å3
Polar Surface Area 88.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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