Home > Compound List > Compound details
1005207-32-8 molecular structure
click picture or here to close

[4-(benzylsulfanyl)phenyl]boronic acid

ChemBase ID: 64187
Molecular Formular: C13H13BO2S
Molecular Mass: 244.11712
Monoisotopic Mass: 244.07293106
SMILES and InChIs

SMILES:
B(c1ccc(SCc2ccccc2)cc1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)SCc1ccccc1)O
InChI:
InChI=1S/C13H13BO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9,15-16H,10H2
InChIKey:
ALXFJPATEOZQPF-UHFFFAOYSA-N

Cite this record

CBID:64187 http://www.chembase.cn/molecule-64187.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(benzylsulfanyl)phenyl]boronic acid
IUPAC Traditional name
4-(benzylsulfanyl)phenylboronic acid
Synonyms
4-Benzylthiophenylboronic acid
CAS Number
1005207-32-8
MDL Number
MFCD06801692
PubChem SID
162029926
PubChem CID
16427101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.75454  H Acceptors
H Donor LogD (pH = 5.5) 3.9639597 
LogD (pH = 7.4) 3.9455152  Log P 3.9642 
Molar Refractivity 68.0242 cm3 Polarizability 28.033703 Å3
Polar Surface Area 40.46 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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle