Home > Compound List > Compound details
871329-65-6 molecular structure
click picture or here to close

[4-(ethylsulfamoyl)phenyl]boronic acid

ChemBase ID: 88666
Molecular Formular: C8H12BNO4S
Molecular Mass: 229.06118
Monoisotopic Mass: 229.05800927
SMILES and InChIs

SMILES:
B(c1ccc(cc1)S(=O)(=O)NCC)(O)O
Canonical SMILES:
CCNS(=O)(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C8H12BNO4S/c1-2-10-15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,10-12H,2H2,1H3
InChIKey:
YVKVLCDUDPTJEW-UHFFFAOYSA-N

Cite this record

CBID:88666 http://www.chembase.cn/molecule-88666.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(ethylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(ethylsulfamoyl)phenylboronic acid
Synonyms
4-(N-Ethylsulphonamido)benzeneboronic acid 97%
4-(Ethylsulfamoyl)benzeneboronic acid
4-(乙基磺酰胺基)苯硼酸
CAS Number
871329-65-6
MDL Number
MFCD07363751
PubChem SID
162075587
PubChem CID
44119414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.443542  H Acceptors
H Donor LogD (pH = 5.5) 0.8615099 
LogD (pH = 7.4) 0.8246545  Log P 0.862 
Molar Refractivity 52.4067 cm3 Polarizability 22.538933 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
132-136°C expand Show data source
132-136°C expand Show data source
Storage Warning
Irritant/Store under Argon/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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle