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871333-03-8 molecular structure
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[3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid

ChemBase ID: 92676
Molecular Formular: C11H18BNO5S
Molecular Mass: 287.14032
Monoisotopic Mass: 287.09987408
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)S(=O)(=O)N(CC)CC)OC)(O)O
Canonical SMILES:
CCN(S(=O)(=O)c1cc(ccc1OC)B(O)O)CC
InChI:
InChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8,14-15H,4-5H2,1-3H3
InChIKey:
URMKPGLOFMAUIZ-UHFFFAOYSA-N

Cite this record

CBID:92676 http://www.chembase.cn/molecule-92676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid
IUPAC Traditional name
3-(diethylsulfamoyl)-4-methoxyphenylboronic acid
Synonyms
5-Borono-N,N-diethyl-2-methoxybenzenesulphonamide
3-(N,N-Diethylsulphamoyl)-4-methoxybenzeneboronic acid 95%
(3-(N,N-Diethylsulfamoyl)-4-methoxyphenyl)boronic acid
CAS Number
871333-03-8
MDL Number
MFCD08056367
PubChem SID
162079374
PubChem CID
44119825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.650742  H Acceptors
H Donor LogD (pH = 5.5) 1.1979948 
LogD (pH = 7.4) 1.174705  Log P 1.1983 
Molar Refractivity 68.5152 cm3 Polarizability 28.746716 Å3
Polar Surface Area 87.07 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
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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