sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate

C7H13NaO5S — CID 20593822

IUPACsodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCC1(O)CCOC1.[Na+]
InChIInChI=1S/C7H14O5S.Na/c8-7(3-4-12-6-7)2-1-5-13(9,10)11;/h8H,1-6H2,(H,9,10,11);/q;+1/p-1
InChIKeyDISQNGFWJSBSIF-UHFFFAOYSA-M
MW232.23 g/mol
LogP-3.53
Rot. Bonds4

About sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate

sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate (PubChem CID 20593822) has the molecular formula C7H13NaO5S and a molecular weight of 232.23 g/mol. Its IUPAC name is sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate
PubChem CID20593822
Molecular FormulaC7H13NaO5S
Molecular Weight232.23 g/mol
Exact Mass232.04
IUPAC Namesodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCC1(O)CCOC1.[Na+]
InChIInChI=1S/C7H14O5S.Na/c8-7(3-4-12-6-7)2-1-5-13(9,10)11;/h8H,1-6H2,(H,9,10,11);/q;+1/p-1
InChIKeyDISQNGFWJSBSIF-UHFFFAOYSA-M
XLogP-3.53
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-3.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate?
The IUPAC name of sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate (CID 20593822) is sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate is O=S(=O)([O-])CCCC1(O)CCOC1.[Na+].
What is the InChIKey of sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate?
The InChIKey is DISQNGFWJSBSIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O5S.Na/c8-7(3-4-12-6-7)2-1-5-13(9,10)11;/h8H,1-6H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate?
sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate has a molecular weight of 232.23 g/mol, XLogP of -3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-hydroxyoxolan-3-yl)propane-1-sulfonate is sourced from PubChem (CID 20593822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).