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548769-96-6 molecular structure
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[4-(benzylsulfamoyl)phenyl]boronic acid

ChemBase ID: 88655
Molecular Formular: C13H14BNO4S
Molecular Mass: 291.13056
Monoisotopic Mass: 291.07365933
SMILES and InChIs

SMILES:
B(c1ccc(cc1)S(=O)(=O)NCc1ccccc1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)S(=O)(=O)NCc1ccccc1)O
InChI:
InChI=1S/C13H14BNO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-11-4-2-1-3-5-11/h1-9,15-17H,10H2
InChIKey:
LRHAPENXSWTNOS-UHFFFAOYSA-N

Cite this record

CBID:88655 http://www.chembase.cn/molecule-88655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(benzylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(benzylsulfamoyl)phenylboronic acid
Synonyms
4-(N-Benzylsulphonamido)benzeneboronic acid 95%
N-BENZYL 4-BORONOBENZENESULFONAMIDE
N-Benzyl 4-boronobenzenesulfonamide
4-(Benzylsulfamoyl)phenylboronic acid
4-(Benzylsulfamoyl)benzeneboronic acid
4-(苄基磺酰氨基)苯硼酸
CAS Number
548769-96-6
MDL Number
MFCD06659845
PubChem SID
162075576
PubChem CID
22047905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22047905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.442108  H Acceptors
H Donor LogD (pH = 5.5) 2.2956083 
LogD (pH = 7.4) 2.2586384  Log P 2.2961 
Molar Refractivity 72.2707 cm3 Polarizability 30.24667 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
148-150°C expand Show data source
148-150°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% 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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