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1218790-75-0 molecular structure
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[5-fluoro-2-(methylsulfamoyl)phenyl]boronic acid

ChemBase ID: 290957
Molecular Formular: C7H9BFNO4S
Molecular Mass: 233.0250632
Monoisotopic Mass: 233.03293739
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(F)cc1B(O)O)NC
Canonical SMILES:
CNS(=O)(=O)c1ccc(cc1B(O)O)F
InChI:
InChI=1S/C7H9BFNO4S/c1-10-15(13,14)7-3-2-5(9)4-6(7)8(11)12/h2-4,10-12H,1H3
InChIKey:
XOWWQIHVQHBQAY-UHFFFAOYSA-N

Cite this record

CBID:290957 http://www.chembase.cn/molecule-290957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-fluoro-2-(methylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
5-fluoro-2-(methylsulfamoyl)phenylboronic acid
Synonyms
(5-Fluoro-2-(N-methylsulfamoyl)phenyl)boronic acid
CAS Number
1218790-75-0
PubChem SID
180676488
PubChem CID
53216381

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230481 Please log in.
Data Source Data ID
PubChem 53216381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.835874  H Acceptors
H Donor LogD (pH = 5.5) 0.65701663 
LogD (pH = 7.4) 0.52401865  Log P 0.659 
Molar Refractivity 47.8745 cm3 Polarizability 20.499287 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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