6-acetyloxyhex-4-yne-1-sulfonic acid

C8H12O5S — CID 5114331

IUPAC6-acetyloxyhex-4-yne-1-sulfonic acid
SMILESCC(=O)OCC#CCCCS(=O)(=O)O
InChIInChI=1S/C8H12O5S/c1-8(9)13-6-4-2-3-5-7-14(10,11)12/h3,5-7H2,1H3,(H,10,11,12)
InChIKeyGAOQBYVYHVPMLI-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.22
Rot. Bonds4

About 6-acetyloxyhex-4-yne-1-sulfonic acid

6-acetyloxyhex-4-yne-1-sulfonic acid (PubChem CID 5114331) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 6-acetyloxyhex-4-yne-1-sulfonic acid.

Molecular Properties

Compound Name6-acetyloxyhex-4-yne-1-sulfonic acid
PubChem CID5114331
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name6-acetyloxyhex-4-yne-1-sulfonic acid
SMILESCC(=O)OCC#CCCCS(=O)(=O)O
InChIInChI=1S/C8H12O5S/c1-8(9)13-6-4-2-3-5-7-14(10,11)12/h3,5-7H2,1H3,(H,10,11,12)
InChIKeyGAOQBYVYHVPMLI-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-acetyloxyhex-4-yne-1-sulfonic acid?
The IUPAC name of 6-acetyloxyhex-4-yne-1-sulfonic acid (CID 5114331) is 6-acetyloxyhex-4-yne-1-sulfonic acid.
What is the SMILES notation for 6-acetyloxyhex-4-yne-1-sulfonic acid?
The canonical SMILES for 6-acetyloxyhex-4-yne-1-sulfonic acid is CC(=O)OCC#CCCCS(=O)(=O)O.
What is the InChIKey of 6-acetyloxyhex-4-yne-1-sulfonic acid?
The InChIKey is GAOQBYVYHVPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-8(9)13-6-4-2-3-5-7-14(10,11)12/h3,5-7H2,1H3,(H,10,11,12).
What are the key properties of 6-acetyloxyhex-4-yne-1-sulfonic acid?
6-acetyloxyhex-4-yne-1-sulfonic acid has a molecular weight of 220.25 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhex-4-yne-1-sulfonic acid is sourced from PubChem (CID 5114331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).