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

C7H11NaO5S — CID 23662443

IUPACsodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCC#CCO.[Na+]
InChIInChI=1S/C7H12O5S.Na/c8-4-1-2-5-12-6-3-7-13(9,10)11;/h8H,3-7H2,(H,9,10,11);/q;+1/p-1
InChIKeyIGRGEBBXERSCPC-UHFFFAOYSA-M
MW230.22 g/mol
LogP-4.06
Rot. Bonds5

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

sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate (PubChem CID 23662443) has the molecular formula C7H11NaO5S and a molecular weight of 230.22 g/mol. Its IUPAC name is sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate
PubChem CID23662443
Molecular FormulaC7H11NaO5S
Molecular Weight230.22 g/mol
Exact Mass230.02
IUPAC Namesodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCC#CCO.[Na+]
InChIInChI=1S/C7H12O5S.Na/c8-4-1-2-5-12-6-3-7-13(9,10)11;/h8H,3-7H2,(H,9,10,11);/q;+1/p-1
InChIKeyIGRGEBBXERSCPC-UHFFFAOYSA-M
XLogP-4.06
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-4.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
The IUPAC name of sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate (CID 23662443) is sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
The canonical SMILES for sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate is O=S(=O)([O-])CCCOCC#CCO.[Na+].
What is the InChIKey of sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
The InChIKey is IGRGEBBXERSCPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5S.Na/c8-4-1-2-5-12-6-3-7-13(9,10)11;/h8H,3-7H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate?
sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate has a molecular weight of 230.22 g/mol, XLogP of -4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonate is sourced from PubChem (CID 23662443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).