sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate

C7H11NaO6S — CID 23706668

IUPACsodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COCC#CCO.[Na+]
InChIInChI=1S/C7H12O6S.Na/c8-3-1-2-4-13-5-7(9)6-14(10,11)12;/h7-9H,3-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyQDUJXKVJIOXKCL-UHFFFAOYSA-M
MW246.22 g/mol
LogP-5.09
Rot. Bonds5

About sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate

sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate (PubChem CID 23706668) has the molecular formula C7H11NaO6S and a molecular weight of 246.22 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate
PubChem CID23706668
Molecular FormulaC7H11NaO6S
Molecular Weight246.22 g/mol
Exact Mass246.02
IUPAC Namesodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COCC#CCO.[Na+]
InChIInChI=1S/C7H12O6S.Na/c8-3-1-2-4-13-5-7(9)6-14(10,11)12;/h7-9H,3-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyQDUJXKVJIOXKCL-UHFFFAOYSA-M
XLogP-5.09
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-5.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate (CID 23706668) is sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate is O=S(=O)([O-])CC(O)COCC#CCO.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
The InChIKey is QDUJXKVJIOXKCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O6S.Na/c8-3-1-2-4-13-5-7(9)6-14(10,11)12;/h7-9H,3-6H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate has a molecular weight of 246.22 g/mol, XLogP of -5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate is sourced from PubChem (CID 23706668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).