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913836-05-2 molecular structure
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(3-{[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

ChemBase ID: 87839
Molecular Formular: C14H16BNO5S
Molecular Mass: 321.15654
Monoisotopic Mass: 321.08422402
SMILES and InChIs

SMILES:
O=S(=O)(c1cccc(c1)B(O)O)NCc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CNS(=O)(=O)c1cccc(c1)B(O)O
InChI:
InChI=1S/C14H16BNO5S/c1-21-13-7-5-11(6-8-13)10-16-22(19,20)14-4-2-3-12(9-14)15(17)18/h2-9,16-18H,10H2,1H3
InChIKey:
BZQHVSULVGIBQT-UHFFFAOYSA-N

Cite this record

CBID:87839 http://www.chembase.cn/molecule-87839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-{[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
IUPAC Traditional name
3-{[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
Synonyms
3-(4-Methoxybenzylsulfamoyl)benzeneboronic acid
N-4-Methoxybenzyl-3-borono benzenesulphonamide
3-[(4-Methoxybenzyl)sulphamoyl]benzeneboronic acid 96%
3-(4-甲氧基苄基磺酰氨基)苯硼酸
CAS Number
913836-05-2
MDL Number
MFCD08689541
PubChem SID
162074879
PubChem CID
44119150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.50215  H Acceptors
H Donor LogD (pH = 5.5) 2.042971 
LogD (pH = 7.4) 2.010558  Log P 2.0434 
Molar Refractivity 78.7339 cm3 Polarizability 32.779694 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112°C expand Show data source
110-112°C expand Show data source
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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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