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648904-83-0 molecular structure
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(3-fluoro-4-methanesulfonylphenyl)boronic acid

ChemBase ID: 96966
Molecular Formular: C7H8BFO4S
Molecular Mass: 218.0104232
Monoisotopic Mass: 218.02203836
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1)B(O)O)F)C
Canonical SMILES:
OB(c1ccc(c(c1)F)S(=O)(=O)C)O
InChI:
InChI=1S/C7H8BFO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
InChIKey:
RJKFNKNDTBNEST-UHFFFAOYSA-N

Cite this record

CBID:96966 http://www.chembase.cn/molecule-96966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-fluoro-4-methanesulfonylphenyl)boronic acid
IUPAC Traditional name
3-fluoro-4-methanesulfonylphenylboronic acid
Synonyms
3-Fluoro-4-(methylsulphonyl)benzeneboronic acid
(3-Fluoro-4-(methylsulfonyl)phenyl)boronic acid
CAS Number
648904-83-0
MDL Number
MFCD09878323
PubChem SID
162083605
PubChem CID
45933628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45933628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.303762  H Acceptors
H Donor LogD (pH = 5.5) 0.5504219 
LogD (pH = 7.4) 0.50027674  Log P 0.5511 
Molar Refractivity 44.8235 cm3 Polarizability 19.330576 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-104°C°C expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
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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