2-(2-oxopropyl)pent-3-yne-1-sulfonic acid

C8H12O4S — CID 89235493

IUPAC2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
SMILESCC#CC(CC(C)=O)CS(=O)(=O)O
InChIInChI=1S/C8H12O4S/c1-3-4-8(5-7(2)9)6-13(10,11)12/h8H,5-6H2,1-2H3,(H,10,11,12)
InChIKeyQFXPHHZCPUGWLX-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.49
Rot. Bonds4

About 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid

2-(2-oxopropyl)pent-3-yne-1-sulfonic acid (PubChem CID 89235493) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
PubChem CID89235493
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
SMILESCC#CC(CC(C)=O)CS(=O)(=O)O
InChIInChI=1S/C8H12O4S/c1-3-4-8(5-7(2)9)6-13(10,11)12/h8H,5-6H2,1-2H3,(H,10,11,12)
InChIKeyQFXPHHZCPUGWLX-UHFFFAOYSA-N
XLogP0.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid?
The IUPAC name of 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid (CID 89235493) is 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid.
What is the SMILES notation for 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid?
The canonical SMILES for 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid is CC#CC(CC(C)=O)CS(=O)(=O)O.
What is the InChIKey of 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid?
The InChIKey is QFXPHHZCPUGWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-4-8(5-7(2)9)6-13(10,11)12/h8H,5-6H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid?
2-(2-oxopropyl)pent-3-yne-1-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropyl)pent-3-yne-1-sulfonic acid is sourced from PubChem (CID 89235493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).