sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate

C6H9NaO6S — CID 23675915

IUPACsodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COC#CCO.[Na+]
InChIInChI=1S/C6H10O6S.Na/c7-2-1-3-12-4-6(8)5-13(9,10)11;/h6-8H,2,4-5H2,(H,9,10,11);/q;+1/p-1
InChIKeyIRLADVPHFVPOBY-UHFFFAOYSA-M
MW232.19 g/mol
LogP-5.13
Rot. Bonds4

About sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate

sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate (PubChem CID 23675915) has the molecular formula C6H9NaO6S and a molecular weight of 232.19 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate
PubChem CID23675915
Molecular FormulaC6H9NaO6S
Molecular Weight232.19 g/mol
Exact Mass232.00
IUPAC Namesodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COC#CCO.[Na+]
InChIInChI=1S/C6H10O6S.Na/c7-2-1-3-12-4-6(8)5-13(9,10)11;/h6-8H,2,4-5H2,(H,9,10,11);/q;+1/p-1
InChIKeyIRLADVPHFVPOBY-UHFFFAOYSA-M
XLogP-5.13
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-5.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate (CID 23675915) is sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate is O=S(=O)([O-])CC(O)COC#CCO.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate?
The InChIKey is IRLADVPHFVPOBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O6S.Na/c7-2-1-3-12-4-6(8)5-13(9,10)11;/h6-8H,2,4-5H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate?
sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate has a molecular weight of 232.19 g/mol, XLogP of -5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonate is sourced from PubChem (CID 23675915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).