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1217501-46-6 molecular structure
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[4-(ethylsulfamoyl)-2-methylphenyl]boronic acid

ChemBase ID: 290981
Molecular Formular: C9H14BNO4S
Molecular Mass: 243.08776
Monoisotopic Mass: 243.07365933
SMILES and InChIs

SMILES:
Cc1cc(S(=O)(=O)NCC)ccc1B(O)O
Canonical SMILES:
CCNS(=O)(=O)c1ccc(c(c1)C)B(O)O
InChI:
InChI=1S/C9H14BNO4S/c1-3-11-16(14,15)8-4-5-9(10(12)13)7(2)6-8/h4-6,11-13H,3H2,1-2H3
InChIKey:
QIEIERVEUKRVNM-UHFFFAOYSA-N

Cite this record

CBID:290981 http://www.chembase.cn/molecule-290981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(ethylsulfamoyl)-2-methylphenyl]boronic acid
IUPAC Traditional name
4-(ethylsulfamoyl)-2-methylphenylboronic acid
Synonyms
(4-(N-Ethylsulfamoyl)-2-methylphenyl)boronic acid
CAS Number
1217501-46-6
PubChem SID
180676512
PubChem CID
53216346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230478 Please log in.
Data Source Data ID
PubChem 53216346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.509101  H Acceptors
H Donor LogD (pH = 5.5) 1.3287786 
LogD (pH = 7.4) 1.2969067  Log P 1.3292 
Molar Refractivity 57.4479 cm3 Polarizability 24.296114 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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