sodium;3-hydroxypropane-1-sulfonate;hydrate

C3H9NaO5S — CID 141444099

IUPACsodium;3-hydroxypropane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])CCCO.[Na+]
InChIInChI=1S/C3H8O4S.Na.H2O/c4-2-1-3-8(5,6)7;;/h4H,1-3H2,(H,5,6,7);;1H2/q;+1;/p-1
InChIKeyIEDRDTOIAFTNFN-UHFFFAOYSA-M
MW180.16 g/mol
LogP-4.91
Rot. Bonds3

About sodium;3-hydroxypropane-1-sulfonate;hydrate

sodium;3-hydroxypropane-1-sulfonate;hydrate (PubChem CID 141444099) has the molecular formula C3H9NaO5S and a molecular weight of 180.16 g/mol. Its IUPAC name is sodium;3-hydroxypropane-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;3-hydroxypropane-1-sulfonate;hydrate
PubChem CID141444099
Molecular FormulaC3H9NaO5S
Molecular Weight180.16 g/mol
Exact Mass180.01
IUPAC Namesodium;3-hydroxypropane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])CCCO.[Na+]
InChIInChI=1S/C3H8O4S.Na.H2O/c4-2-1-3-8(5,6)7;;/h4H,1-3H2,(H,5,6,7);;1H2/q;+1;/p-1
InChIKeyIEDRDTOIAFTNFN-UHFFFAOYSA-M
XLogP-4.91
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-4.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(3-hydroxypropane-1-sulfonate)
CID 162170471
sodium 16-hydroxyhexadecane-1-sulfonate
CID 87381218
sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
zinc bis(4-hydroxybutane-1-sulfonate)
CID 88712471
disodium;decane-1,10-disulfonate
CID 87519177
2-hydroxyethanesulfonate
CID 18931617
strontium bis(2-hydroxyethanesulfonate)
CID 87367145
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744
sodium;pentane-1-sulfonate;hydrate
CID 23693099
disodium;ethane-1,2-diol;sulfate
CID 158719389

Frequently Asked Questions

What is the IUPAC name of sodium;3-hydroxypropane-1-sulfonate;hydrate?
The IUPAC name of sodium;3-hydroxypropane-1-sulfonate;hydrate (CID 141444099) is sodium;3-hydroxypropane-1-sulfonate;hydrate.
What is the SMILES notation for sodium;3-hydroxypropane-1-sulfonate;hydrate?
The canonical SMILES for sodium;3-hydroxypropane-1-sulfonate;hydrate is O.O=S(=O)([O-])CCCO.[Na+].
What is the InChIKey of sodium;3-hydroxypropane-1-sulfonate;hydrate?
The InChIKey is IEDRDTOIAFTNFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S.Na.H2O/c4-2-1-3-8(5,6)7;;/h4H,1-3H2,(H,5,6,7);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-hydroxypropane-1-sulfonate;hydrate?
sodium;3-hydroxypropane-1-sulfonate;hydrate has a molecular weight of 180.16 g/mol, XLogP of -4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-hydroxypropane-1-sulfonate;hydrate is sourced from PubChem (CID 141444099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).