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871329-59-8 molecular structure
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[3-(dimethylsulfamoyl)phenyl]boronic acid

ChemBase ID: 89977
Molecular Formular: C8H12BNO4S
Molecular Mass: 229.06118
Monoisotopic Mass: 229.05800927
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cccc(c1)B(O)O)N(C)C
Canonical SMILES:
OB(c1cccc(c1)S(=O)(=O)N(C)C)O
InChI:
InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
InChIKey:
SGERXKCDWJPIOS-UHFFFAOYSA-N

Cite this record

CBID:89977 http://www.chembase.cn/molecule-89977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(dimethylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
3-(dimethylsulfamoyl)phenylboronic acid
Synonyms
3-(N,N-Dimethylsulphonamido)benzeneboronic acid 98%
CAS Number
871329-59-8
MDL Number
MFCD07363747
PubChem SID
162076832
PubChem CID
44119634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5714 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.509974  H Acceptors
H Donor LogD (pH = 5.5) 0.7655781 
LogD (pH = 7.4) 0.73370034  Log P 0.766 
Molar Refractivity 52.5548 cm3 Polarizability 22.537937 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
88-92°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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