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540523-41-9 molecular structure
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(pyridin-2-yl)methanesulfonyl chloride

ChemBase ID: 812374
Molecular Formular: C6H6ClNO2S
Molecular Mass: 191.63534
Monoisotopic Mass: 190.98077712
SMILES and InChIs

SMILES:
C(S(=O)(=O)Cl)c1ncccc1
Canonical SMILES:
ClS(=O)(=O)Cc1ccccn1
InChI:
InChI=1S/C6H6ClNO2S/c7-11(9,10)5-6-3-1-2-4-8-6/h1-4H,5H2
InChIKey:
AJMQRUCRBKMIKB-UHFFFAOYSA-N

Cite this record

CBID:812374 http://www.chembase.cn/molecule-812374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(pyridin-2-yl)methanesulfonyl chloride
IUPAC Traditional name
pyridin-2-ylmethanesulfonyl chloride
Synonyms
PYRIDIN-2-YLMETHANESULFONYL CHLORIDE
CAS Number
540523-41-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32402 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32402 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.13818  H Acceptors
H Donor LogD (pH = 5.5) 0.8497227 
LogD (pH = 7.4) 0.8498612  Log P 0.849863 
Molar Refractivity 42.4081 cm3 Polarizability 17.42484 Å3
Polar Surface Area 47.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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