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108128-27-4 molecular structure
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1-(benzenesulfonyl)-1H-pyrazole

ChemBase ID: 297081
Molecular Formular: C9H8N2O2S
Molecular Mass: 208.23702
Monoisotopic Mass: 208.03064851
SMILES and InChIs

SMILES:
c1(ccccc1)S(=O)(=O)n1nccc1
Canonical SMILES:
O=S(=O)(n1cccn1)c1ccccc1
InChI:
InChI=1S/C9H8N2O2S/c12-14(13,11-8-4-7-10-11)9-5-2-1-3-6-9/h1-8H
InChIKey:
ATJIFKKDVQVXKP-UHFFFAOYSA-N

Cite this record

CBID:297081 http://www.chembase.cn/molecule-297081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-1H-pyrazole
IUPAC Traditional name
1-(benzenesulfonyl)pyrazole
Synonyms
1-Benzenesulfonylpyrazole
1-Phenylsulfonylpyrazole
1-苯磺酰吡唑
CAS Number
108128-27-4
MDL Number
MFCD00514543
PubChem SID
180682612
PubChem CID
588934

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 588934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.206799  LogD (pH = 7.4) 1.2068038 
Log P 1.2068038  Molar Refractivity 52.7657 cm3
Polarizability 20.875774 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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