5-hydroperoxyhexane-2-sulfonic acid

C6H14O5S — CID 20769707

IUPAC5-hydroperoxyhexane-2-sulfonic acid
SMILESCC(CCC(C)S(=O)(=O)O)OO
InChIInChI=1S/C6H14O5S/c1-5(11-7)3-4-6(2)12(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyGVAJSYKHIVUVPD-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.92
Rot. Bonds5

About 5-hydroperoxyhexane-2-sulfonic acid

5-hydroperoxyhexane-2-sulfonic acid (PubChem CID 20769707) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is 5-hydroperoxyhexane-2-sulfonic acid.

Molecular Properties

Compound Name5-hydroperoxyhexane-2-sulfonic acid
PubChem CID20769707
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name5-hydroperoxyhexane-2-sulfonic acid
SMILESCC(CCC(C)S(=O)(=O)O)OO
InChIInChI=1S/C6H14O5S/c1-5(11-7)3-4-6(2)12(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyGVAJSYKHIVUVPD-UHFFFAOYSA-N
XLogP0.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxyhexane-2-sulfonic acid?
The IUPAC name of 5-hydroperoxyhexane-2-sulfonic acid (CID 20769707) is 5-hydroperoxyhexane-2-sulfonic acid.
What is the SMILES notation for 5-hydroperoxyhexane-2-sulfonic acid?
The canonical SMILES for 5-hydroperoxyhexane-2-sulfonic acid is CC(CCC(C)S(=O)(=O)O)OO.
What is the InChIKey of 5-hydroperoxyhexane-2-sulfonic acid?
The InChIKey is GVAJSYKHIVUVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-5(11-7)3-4-6(2)12(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10).
What are the key properties of 5-hydroperoxyhexane-2-sulfonic acid?
5-hydroperoxyhexane-2-sulfonic acid has a molecular weight of 198.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxyhexane-2-sulfonic acid is sourced from PubChem (CID 20769707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).