1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid

C7H12O5S — CID 154290146

IUPAC1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
SMILESCCC(OCC#CCO)S(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-7(13(9,10)11)12-6-4-3-5-8/h7-8H,2,5-6H2,1H3,(H,9,10,11)
InChIKeyDMNLQXLFCXGDLC-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.38
Rot. Bonds4

About 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid

1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid (PubChem CID 154290146) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
PubChem CID154290146
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
SMILESCCC(OCC#CCO)S(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-7(13(9,10)11)12-6-4-3-5-8/h7-8H,2,5-6H2,1H3,(H,9,10,11)
InChIKeyDMNLQXLFCXGDLC-UHFFFAOYSA-N
XLogP-0.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
The IUPAC name of 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid (CID 154290146) is 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
The canonical SMILES for 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid is CCC(OCC#CCO)S(=O)(=O)O.
What is the InChIKey of 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
The InChIKey is DMNLQXLFCXGDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-2-7(13(9,10)11)12-6-4-3-5-8/h7-8H,2,5-6H2,1H3,(H,9,10,11).
What are the key properties of 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid has a molecular weight of 208.23 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid is sourced from PubChem (CID 154290146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).