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122476-85-1 molecular structure
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2-methanesulfonyl-5-(tributylstannyl)pyrimidine

ChemBase ID: 64156
Molecular Formular: C17H32N2O2SSn
Molecular Mass: 447.21418
Monoisotopic Mass: 448.12064327
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ncc([Sn](CCCC)(CCCC)CCCC)cn1)C
Canonical SMILES:
CCCC[Sn](c1cnc(nc1)S(=O)(=O)C)(CCCC)CCCC
InChI:
InChI=1S/C5H5N2O2S.3C4H9.Sn/c1-10(8,9)5-6-3-2-4-7-5;3*1-3-4-2;/h3-4H,1H3;3*1,3-4H2,2H3;
InChIKey:
RRHTVQOGUAOHDR-UHFFFAOYSA-N

Cite this record

CBID:64156 http://www.chembase.cn/molecule-64156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methanesulfonyl-5-(tributylstannyl)pyrimidine
IUPAC Traditional name
2-methanesulfonyl-5-(tributylstannyl)pyrimidine
Synonyms
2-(Methylsulphonyl)-5-(tributylstannyl)pyrimidine
2-(Methylsulfonyl)-5-(tributylstannyl)pyrimidine
CAS Number
122476-85-1
MDL Number
MFCD07787379
PubChem SID
162029895
PubChem CID
2763272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.071392  H Acceptors
H Donor LogD (pH = 5.5) 2.4498 
LogD (pH = 7.4) 2.4498  Log P 2.4498 
Molar Refractivity 94.5039 cm3 Polarizability 42.070988 Å3
Polar Surface Area 59.92 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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