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147540-88-3 molecular structure
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1-fluoro-4-methylpyridin-1-ium-2-sulfonate

ChemBase ID: 97119
Molecular Formular: C6H6FNO3S
Molecular Mass: 191.1801432
Monoisotopic Mass: 191.00524228
SMILES and InChIs

SMILES:
[n+]1(c(cc(cc1)C)S(=O)(=O)[O-])F
Canonical SMILES:
Cc1cc[n+](c(c1)S(=O)(=O)[O-])F
InChI:
InChI=1S/C6H6FNO3S/c1-5-2-3-8(7)6(4-5)12(9,10)11/h2-4H,1H3
InChIKey:
CZLMNRIAOUVXNU-UHFFFAOYSA-N

Cite this record

CBID:97119 http://www.chembase.cn/molecule-97119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-4-methylpyridin-1-ium-2-sulfonate
IUPAC Traditional name
1-fluoro-4-methylpyridin-1-ium-2-sulfonate
Synonyms
N-Fluoro-4-methylpyridinium-2-sulphonate
CAS Number
147540-88-3
MDL Number
MFCD00236128
PubChem SID
162083736
PubChem CID
2737404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.9183056  H Acceptors
H Donor LogD (pH = 5.5) 0.25211468 
LogD (pH = 7.4) 0.25211468  Log P -1.7714865 
Molar Refractivity 41.0671 cm3 Polarizability 15.808159 Å3
Polar Surface Area 61.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
203-208(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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