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845870-47-5 molecular structure
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[3-(ethanesulfonyl)phenyl]boronic acid

ChemBase ID: 64190
Molecular Formular: C8H11BO4S
Molecular Mass: 214.04654
Monoisotopic Mass: 214.04711023
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(B(O)O)ccc1)CC
Canonical SMILES:
CCS(=O)(=O)c1cccc(c1)B(O)O
InChI:
InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey:
YGPHBSVMNUNGBH-UHFFFAOYSA-N

Cite this record

CBID:64190 http://www.chembase.cn/molecule-64190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(ethanesulfonyl)phenyl]boronic acid
IUPAC Traditional name
3-(ethanesulfonyl)phenylboronic acid
Synonyms
3-Ethylsulfonylphenylboronic acid
(3-(Ethylsulfonyl)phenyl)boronic acid
CAS Number
845870-47-5
MDL Number
MFCD03095257
PubChem SID
162029929
PubChem CID
16427102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.525011  H Acceptors
H Donor LogD (pH = 5.5) 0.8780924 
LogD (pH = 7.4) 0.8472611  Log P 0.8785 
Molar Refractivity 49.2727 cm3 Polarizability 21.383465 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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