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Sodium 3-hydroxypropane-1-sulphonate structure

Sodium 3-hydroxypropane-1-sulphonate

 
1. Names and Identifiers
1.1 Name
Sodium 3-hydroxypropane-1-sulphonate
1.2 Synonyms
1-HYDROXYPROPANE-3-SULFONIC ACID SODIUM SALT; 1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1); 1-Propanesulfonic acid,3-hydroxy-, sodium salt (1:1); 3-HYDROXY-1-PROPANESULFONIC ACID, SODIUM SALT; 3-hydroxy-1-propanesulfonicacimonosodiumsalt; 3-Hydroxypropane-1-sulfonic acid sodium salt; Hpsna3-HydroxypropanesulfonicAcid,SodiumSalt; Sodium 3-sulfo-1-propanolate;
1.3 CAS No.
3542-44-7
1.4 CID
23687212
1.5 EINECS
222-584-8
1.6 Molecular Formula
C3H7NaO4S
1.7 Inchi
InChI=1S/C3H8O4S.Na/c4-2-1-3-8(5,6)7;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1
1.8 InChkey
CSKVLUWCGPWCQR-UHFFFAOYSA-M
1.9 Canonical Smiles
[Na+].OCCCS([O-])(=O)=O
1.10 Isomers Smiles
C(CO)CS(=O)(=O)[O-].[Na+]
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. NMR Spectrum
13C NMR : Predict  
1H NMR : Predict  
4. Synthesis Route
3542-44-7Total: 3 Synthesis Route
 
1120-71-4
1120-71-4 319 Suppliers
 
3542-44-7
3542-44-7 14 Suppliers
 
1120-71-4
1120-71-4 319 Suppliers
 
 
3542-44-7
3542-44-7 14 Suppliers
5. Precursor and Product
6. Computed Properties
  • Molecular Weight:162.13g/mol
  • Molecular Formula:C3H7NaO4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:161.99627416
  • Monoisotopic Mass:161.99627416
  • Complexity:134
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:85.8
  • Heavy Atom Count::9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint:AAADcYBAOCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACkwAKAAAAAAgIAAAAAAHBAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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8. Realated Product Infomation
 
 
 
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