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226396-31-2 molecular structure
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[4-(methylsulfamoyl)phenyl]boronic acid

ChemBase ID: 76564
Molecular Formular: C7H10BNO4S
Molecular Mass: 215.0346
Monoisotopic Mass: 215.04235921
SMILES and InChIs

SMILES:
B(c1ccc(cc1)S(=O)(=O)NC)(O)O
Canonical SMILES:
CNS(=O)(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C7H10BNO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChIKey:
DOQOQZHSIBBHMY-UHFFFAOYSA-N

Cite this record

CBID:76564 http://www.chembase.cn/molecule-76564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(methylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(methylsulfamoyl)phenylboronic acid
Synonyms
4-[(Methylamino)sulphonyl]benzene boronic acid 97%
ccc
(4-(N-Methylsulfamoyl)phenyl)boronic acid
CAS Number
226396-31-2
MDL Number
MFCD06659864
PubChem SID
162041468
PubChem CID
44118763

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.444431  H Acceptors
H Donor LogD (pH = 5.5) 0.5190109 
LogD (pH = 7.4) 0.48222643  Log P 0.5195 
Molar Refractivity 47.6581 cm3 Polarizability 20.71094 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-140°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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