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598-03-8 molecular structure
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1-(propane-1-sulfonyl)propane

ChemBase ID: 111782
Molecular Formular: C6H14O2S
Molecular Mass: 150.23916
Monoisotopic Mass: 150.07145069
SMILES and InChIs

SMILES:
CCCS(=O)(=O)CCC
Canonical SMILES:
CCCS(=O)(=O)CCC
InChI:
InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3
InChIKey:
JEXYCADTAFPULN-UHFFFAOYSA-N

Cite this record

CBID:111782 http://www.chembase.cn/molecule-111782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propane-1-sulfonyl)propane
IUPAC Traditional name
propyl sulfone
Synonyms
DI-n-PROPYL SULFONE
CAS Number
598-03-8
EC Number
209-913-0
PubChem SID
162096786
PubChem CID
11709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05220916 external link Add to cart Please log in.
Data Source Data ID
PubChem 11709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7620674  LogD (pH = 7.4) 0.7620674 
Log P 0.7620674  Molar Refractivity 38.9122 cm3
Polarizability 15.966852 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220916 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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