(2R)-3-sulfopropanediol
PubChem CID
49852441
Structure
Molecular Formula
Synonyms
- (2R)-3-sulfopropanediol
- (R)-2,3-dihydroxypropane-1-sulfonic acid
- (2R)-2,3-dihydroxypropane-1-sulfonic acid
- CHEBI:60996
- (R)-2,3-dihydroxypropane 1-sulfonate
Molecular Weight
156.16 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-02-08
- Modify:2024-12-28
Description
(2R)-3-sulfopropanediol is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of a (2R)-3-sulfopropanediol(1-).
Chemical Structure Depiction
(2R)-2,3-dihydroxypropane-1-sulfonic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YPFUJZAAZJXMIP-GSVOUGTGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C([C@H](CS(=O)(=O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C3H8O5S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
156.16 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
156.00924453 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
156.00924453 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
103Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
154
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.09.21)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures Count
- ChEBI(2R)-3-sulfopropanediolhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60996
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics Workbench(2R)-3-sulfopropanediolhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=61388
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Wikidata(2R)-3-sulfopropanediolhttps://www.wikidata.org/wiki/Q27130555
- PubChem
- Glycan Naming and Subsumption Ontology (GNOme)GNOme
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS