1-hydroxyprop-2-yne-1-sulfonic acid

C3H4O4S — CID 14094721

IUPAC1-hydroxyprop-2-yne-1-sulfonic acid
SMILESC#CC(O)S(=O)(=O)O
InChIInChI=1S/C3H4O4S/c1-2-3(4)8(5,6)7/h1,3-4H,(H,5,6,7)
InChIKeyHDEIZIYJXQAJIL-UHFFFAOYSA-N
MW136.13 g/mol
LogP-1.17
Rot. Bonds1

About 1-hydroxyprop-2-yne-1-sulfonic acid

1-hydroxyprop-2-yne-1-sulfonic acid (PubChem CID 14094721) has the molecular formula C3H4O4S and a molecular weight of 136.13 g/mol. Its IUPAC name is 1-hydroxyprop-2-yne-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxyprop-2-yne-1-sulfonic acid
PubChem CID14094721
Molecular FormulaC3H4O4S
Molecular Weight136.13 g/mol
Exact Mass135.98
IUPAC Name1-hydroxyprop-2-yne-1-sulfonic acid
SMILESC#CC(O)S(=O)(=O)O
InChIInChI=1S/C3H4O4S/c1-2-3(4)8(5,6)7/h1,3-4H,(H,5,6,7)
InChIKeyHDEIZIYJXQAJIL-UHFFFAOYSA-N
XLogP-1.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxyprop-2-yne-1-sulfonic acid?
The IUPAC name of 1-hydroxyprop-2-yne-1-sulfonic acid (CID 14094721) is 1-hydroxyprop-2-yne-1-sulfonic acid.
What is the SMILES notation for 1-hydroxyprop-2-yne-1-sulfonic acid?
The canonical SMILES for 1-hydroxyprop-2-yne-1-sulfonic acid is C#CC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyprop-2-yne-1-sulfonic acid?
The InChIKey is HDEIZIYJXQAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4S/c1-2-3(4)8(5,6)7/h1,3-4H,(H,5,6,7).
What are the key properties of 1-hydroxyprop-2-yne-1-sulfonic acid?
1-hydroxyprop-2-yne-1-sulfonic acid has a molecular weight of 136.13 g/mol, XLogP of -1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyprop-2-yne-1-sulfonic acid is sourced from PubChem (CID 14094721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).