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1072946-63-4 molecular structure
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[2-(benzylsulfamoyl)-5-methylphenyl]boronic acid

ChemBase ID: 290454
Molecular Formular: C14H16BNO4S
Molecular Mass: 305.15714
Monoisotopic Mass: 305.0893094
SMILES and InChIs

SMILES:
Cc1ccc(S(=O)(=O)NCc2ccccc2)c(B(O)O)c1
Canonical SMILES:
Cc1ccc(c(c1)B(O)O)S(=O)(=O)NCc1ccccc1
InChI:
InChI=1S/C14H16BNO4S/c1-11-7-8-14(13(9-11)15(17)18)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16-18H,10H2,1H3
InChIKey:
HHRKXIUUPXKKLE-UHFFFAOYSA-N

Cite this record

CBID:290454 http://www.chembase.cn/molecule-290454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(benzylsulfamoyl)-5-methylphenyl]boronic acid
IUPAC Traditional name
2-(benzylsulfamoyl)-5-methylphenylboronic acid
Synonyms
(2-(N-Benzylsulfamoyl)-5-methylphenyl)boronic acid
CAS Number
1072946-63-4
PubChem SID
180675985
PubChem CID
46738975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229557 Please log in.
Data Source Data ID
PubChem 46738975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.03211  H Acceptors
H Donor LogD (pH = 5.5) 2.7620347 
LogD (pH = 7.4) 2.6726866  Log P 2.7633 
Molar Refractivity 77.3119 cm3 Polarizability 32.01115 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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