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31098-20-1 molecular structure
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potassium 3-(prop-2-enoyloxy)propane-1-sulfonate

ChemBase ID: 150527
Molecular Formular: C6H9KO5S
Molecular Mass: 232.29596
Monoisotopic Mass: 231.98077607
SMILES and InChIs

SMILES:
C=CC(=O)OCCCS(=O)(=O)[O-].[K+]
Canonical SMILES:
C=CC(=O)OCCCS(=O)(=O)[O-].[K+]
InChI:
InChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKey:
VSFOXJWBPGONDR-UHFFFAOYSA-M

Cite this record

CBID:150527 http://www.chembase.cn/molecule-150527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium 3-(prop-2-enoyloxy)propane-1-sulfonate
IUPAC Traditional name
potassium 3-(prop-2-enoyloxy)propane-1-sulfonate
Synonyms
3-Sulfopropyl acrylate potassium salt
3-磺丙基丙烯酸盐 钾盐
CAS Number
31098-20-1
EC Number
250-465-0
MDL Number
MFCD00010138
PubChem SID
162244688
24855145
PubChem CID
23663682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
251631 external link Add to cart Please log in.
Data Source Data ID
PubChem 23663682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0920413  H Acceptors
H Donor LogD (pH = 5.5) -2.3839474 
LogD (pH = 7.4) -2.3839734  Log P -0.0075748735 
Molar Refractivity 40.4905 cm3 Polarizability 17.002708 Å3
Polar Surface Area 83.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
302 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Linear Formula
H2C=CHCO2(CH2)3SO3K expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 251631 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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