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809279-05-8 molecular structure
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2-(ethanesulfonyl)propanoic acid

ChemBase ID: 33577
Molecular Formular: C5H10O4S
Molecular Mass: 166.1955
Monoisotopic Mass: 166.0299798
SMILES and InChIs

SMILES:
S(=O)(=O)(C(C(=O)O)C)CC
Canonical SMILES:
CCS(=O)(=O)C(C(=O)O)C
InChI:
InChI=1S/C5H10O4S/c1-3-10(8,9)4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey:
XJHWXYSBAFKSCW-UHFFFAOYSA-N

Cite this record

CBID:33577 http://www.chembase.cn/molecule-33577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(ethanesulfonyl)propanoic acid
IUPAC Traditional name
2-(ethanesulfonyl)propanoic acid
Synonyms
2-(Ethylsulfonyl)propanoic acid
CAS Number
809279-05-8
MDL Number
MFCD09864590
PubChem SID
160996884
PubChem CID
24698740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24698740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.392476  H Acceptors
H Donor LogD (pH = 5.5) -2.3834264 
LogD (pH = 7.4) -3.6934645  Log P -0.28865936 
Molar Refractivity 35.5281 cm3 Polarizability 14.796081 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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