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52338-78-0 molecular structure
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2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethane-1-sulfonic acid

ChemBase ID: 177986
Molecular Formular: C6H7NO5S
Molecular Mass: 205.18848
Monoisotopic Mass: 205.00449333
SMILES and InChIs

SMILES:
C1(=O)C=CC(=O)N1CCS(=O)(=O)O
Canonical SMILES:
O=C1C=CC(=O)N1CCS(=O)(=O)O
InChI:
InChI=1S/C6H7NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2H,3-4H2,(H,10,11,12)
InChIKey:
CDFOEAHRZSEKEW-UHFFFAOYSA-N

Cite this record

CBID:177986 http://www.chembase.cn/molecule-177986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethane-1-sulfonic acid
IUPAC Traditional name
2-(2,5-dioxopyrrol-1-yl)ethanesulfonic acid
Synonyms
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-ethanesulfonic Acid
N-(2-Sulfoethyl)maleimide Sodium Salt
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-ethanesulfonic Acid Sodium
N-(2-Sulfoethyl)maleimide Sodium Salt
CAS Number
52338-78-0
PubChem SID
164233896
PubChem CID
18961672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S699085 external link Add to cart
PubChem 18961672 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 18961672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3019338  H Acceptors
H Donor LogD (pH = 5.5) -3.7683187 
LogD (pH = 7.4) -3.7683346  Log P -1.3919362 
Molar Refractivity 42.9344 cm3 Polarizability 17.011238 Å3
Polar Surface Area 91.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>240°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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