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3542-44-7 molecular structure
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sodium 3-hydroxypropane-1-sulfonate

ChemBase ID: 150855
Molecular Formular: C3H7NaO4S
Molecular Mass: 162.14005
Monoisotopic Mass: 161.99627399
SMILES and InChIs

SMILES:
C(CO)CS(=O)(=O)[O-].[Na+]
Canonical SMILES:
OCCCS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C3H8O4S.Na/c4-2-1-3-8(5,6)7;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1
InChIKey:
CSKVLUWCGPWCQR-UHFFFAOYSA-M

Cite this record

CBID:150855 http://www.chembase.cn/molecule-150855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-hydroxypropane-1-sulfonate
IUPAC Traditional name
sodium 3-hydroxypropane-1-sulfonate
Synonyms
3-Hydroxy-1-propanesulfonic acid sodium salt
3-羟基-1-丙磺酸 钠盐
CAS Number
3542-44-7
EC Number
222-584-8
MDL Number
MFCD00007539
PubChem SID
162245015
24864298
PubChem CID
23687212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
389803 external link Add to cart Please log in.
Data Source Data ID
PubChem 23687212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2110442  H Acceptors
H Donor LogD (pH = 5.5) -3.8147054 
LogD (pH = 7.4) -3.8147252  Log P -2.6465878 
Molar Refractivity 26.6913 cm3 Polarizability 11.603326 Å3
Polar Surface Area 77.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
80% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
HO(CH2)3SO3Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 389803 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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