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603143-27-7 molecular structure
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2-(4-methanesulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 811307
Molecular Formular: C13H19BO4S
Molecular Mass: 282.16356
Monoisotopic Mass: 282.10971049
SMILES and InChIs

SMILES:
O1B(OC(C1(C)C)(C)C)c1ccc(cc1)S(=O)(=O)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C13H19BO4S/c1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16/h6-9H,1-5H3
InChIKey:
BDOSWBBKOSGKAV-UHFFFAOYSA-N

Cite this record

CBID:811307 http://www.chembase.cn/molecule-811307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methanesulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(4-methanesulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(4-METHANESULFONYLPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
CAS Number
603143-27-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30504 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30504 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.655125  H Acceptors
H Donor LogD (pH = 5.5) 2.6722 
LogD (pH = 7.4) 2.6722  Log P 2.6722 
Molar Refractivity 69.7167 cm3 Polarizability 29.982815 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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