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178432-25-2 molecular structure
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[2-(dimethylsulfamoyl)phenyl]boronic acid

ChemBase ID: 91481
Molecular Formular: C8H12BNO4S
Molecular Mass: 229.06118
Monoisotopic Mass: 229.05800927
SMILES and InChIs

SMILES:
B(c1ccccc1S(=O)(=O)N(C)C)(O)O
Canonical SMILES:
OB(c1ccccc1S(=O)(=O)N(C)C)O
InChI:
InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-6-4-3-5-7(8)9(11)12/h3-6,11-12H,1-2H3
InChIKey:
GCHDOHKUPJUTCB-UHFFFAOYSA-N

Cite this record

CBID:91481 http://www.chembase.cn/molecule-91481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(dimethylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
2-(dimethylsulfamoyl)phenylboronic acid
Synonyms
2-(N,N-Dimethylsulphamoyl)benzeneboronic acid
CAS Number
178432-25-2
MDL Number
MFCD04039023
PubChem SID
162078180
PubChem CID
4197348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4197348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.023934  H Acceptors
H Donor LogD (pH = 5.5) 0.7647093 
LogD (pH = 7.4) 0.67377585  Log P 0.766 
Molar Refractivity 52.5548 cm3 Polarizability 22.540993 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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