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1005627-55-3 molecular structure
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1-ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride

ChemBase ID: 19248
Molecular Formular: C6H9ClN2O2S
Molecular Mass: 208.66586
Monoisotopic Mass: 208.00732622
SMILES and InChIs

SMILES:
c1(S(=O)(=O)Cl)c(nn(c1)CC)C
Canonical SMILES:
CCn1nc(c(c1)S(=O)(=O)Cl)C
InChI:
InChI=1S/C6H9ClN2O2S/c1-3-9-4-6(5(2)8-9)12(7,10)11/h4H,3H2,1-2H3
InChIKey:
CIMPNTHRHLIUSL-UHFFFAOYSA-N

Cite this record

CBID:19248 http://www.chembase.cn/molecule-19248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride
IUPAC Traditional name
1-ethyl-3-methylpyrazole-4-sulfonyl chloride
Synonyms
1-Ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride
CAS Number
1005627-55-3
MDL Number
MFCD04968671
PubChem SID
160982555
PubChem CID
17024580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17024580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.83555835  LogD (pH = 7.4) 0.83558667 
Log P 0.835587  Molar Refractivity 58.4957 cm3
Polarizability 18.683855 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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