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850568-77-3 molecular structure
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{4-[(2-hydroxyethyl)sulfamoyl]phenyl}boronic acid

ChemBase ID: 88097
Molecular Formular: C8H12BNO5S
Molecular Mass: 245.06058
Monoisotopic Mass: 245.05292389
SMILES and InChIs

SMILES:
B(c1ccc(cc1)S(=O)(=O)NCCO)(O)O
Canonical SMILES:
OCCNS(=O)(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C8H12BNO5S/c11-6-5-10-16(14,15)8-3-1-7(2-4-8)9(12)13/h1-4,10-13H,5-6H2
InChIKey:
OQYVRTONAFVNJR-UHFFFAOYSA-N

Cite this record

CBID:88097 http://www.chembase.cn/molecule-88097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(2-hydroxyethyl)sulfamoyl]phenyl}boronic acid
IUPAC Traditional name
4-[(2-hydroxyethyl)sulfamoyl]phenylboronic acid
Synonyms
4-(2-Hydroxyethylsulfamoyl)benzeneboronic acid
4-(2-HYDROXYETHYLSULFAMOYL)PHENYLBORONIC ACID
N-(2-Hydroxyethyl) 4-boronobenzenesulphonamide
4-[N-(2-Hydroxyethyl)sulphamoyl]benzeneboronic acid 95%
4-(2-羟基乙基磺酰氨基)苯硼酸
CAS Number
850568-77-3
MDL Number
MFCD07363750
PubChem SID
162075137
PubChem CID
44119332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.442827  H Acceptors
H Donor LogD (pH = 5.5) -0.22409087 
LogD (pH = 7.4) -0.26100323  Log P -0.2236 
Molar Refractivity 53.9504 cm3 Polarizability 23.210564 Å3
Polar Surface Area 106.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
278-284°C expand Show data source
278-284°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
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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