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1217500-93-0 molecular structure
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[4-(3-methylbutanesulfonyl)phenyl]boronic acid

ChemBase ID: 292190
Molecular Formular: C11H17BO4S
Molecular Mass: 256.12628
Monoisotopic Mass: 256.09406042
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(B(O)O)cc1)CCC(C)C
Canonical SMILES:
OB(c1ccc(cc1)S(=O)(=O)CCC(C)C)O
InChI:
InChI=1S/C11H17BO4S/c1-9(2)7-8-17(15,16)11-5-3-10(4-6-11)12(13)14/h3-6,9,13-14H,7-8H2,1-2H3
InChIKey:
KKKVMNLHOXHWHZ-UHFFFAOYSA-N

Cite this record

CBID:292190 http://www.chembase.cn/molecule-292190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3-methylbutanesulfonyl)phenyl]boronic acid
IUPAC Traditional name
4-(3-methylbutanesulfonyl)phenylboronic acid
Synonyms
(4-(Isopentylsulfonyl)phenyl)boronic acid
CAS Number
1217500-93-0
MDL Number
MFCD12546540
PubChem SID
180677721
PubChem CID
46739626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239861 Please log in.
Data Source Data ID
PubChem 46739626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.430393  H Acceptors
H Donor LogD (pH = 5.5) 2.0733933 
LogD (pH = 7.4) 2.0353827  Log P 2.0739 
Molar Refractivity 62.9463 cm3 Polarizability 26.887999 Å3
Polar Surface Area 74.6 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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