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957060-91-2 molecular structure
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(4-{[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

ChemBase ID: 87766
Molecular Formular: C14H16BNO5S
Molecular Mass: 321.15654
Monoisotopic Mass: 321.08422402
SMILES and InChIs

SMILES:
N(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C14H16BNO5S/c1-21-13-6-2-11(3-7-13)10-16-22(19,20)14-8-4-12(5-9-14)15(17)18/h2-9,16-18H,10H2,1H3
InChIKey:
AWIGPKIEHWXBDW-UHFFFAOYSA-N

Cite this record

CBID:87766 http://www.chembase.cn/molecule-87766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
IUPAC Traditional name
4-{[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
Synonyms
4-(4-Methoxybenzylaminosulfonyl)phenylboronic acid
4-(4-Methoxybenzylsulfamoyl)benzeneboronic acid
N-4-Methoxybenzyl-4-boronobenzenesulphonamide
4-[(4-Methoxybenzyl)sulphamoyl]benzeneboronic acid 98%
4-(4-甲氧基苄基磺酰氨基)苯硼酸
CAS Number
957060-91-2
MDL Number
MFCD09027228
PubChem SID
162074806
PubChem CID
44119183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.458618  H Acceptors
H Donor LogD (pH = 5.5) 2.0429256 
LogD (pH = 7.4) 2.0072203  Log P 2.0434 
Molar Refractivity 78.7339 cm3 Polarizability 32.78057 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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
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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