1-hydroperoxyheptadecane-8-sulfonic acid

C17H36O5S — CID 126707849

IUPAC1-hydroperoxyheptadecane-8-sulfonic acid
SMILESCCCCCCCCCC(CCCCCCCOO)S(=O)(=O)O
InChIInChI=1S/C17H36O5S/c1-2-3-4-5-6-8-11-14-17(23(19,20)21)15-12-9-7-10-13-16-22-18/h17-18H,2-16H2,1H3,(H,19,20,21)
InChIKeyBQFBOLAOQZNFDG-UHFFFAOYSA-N
MW352.54 g/mol
LogP5.21
Rot. Bonds17

About 1-hydroperoxyheptadecane-8-sulfonic acid

1-hydroperoxyheptadecane-8-sulfonic acid (PubChem CID 126707849) has the molecular formula C17H36O5S and a molecular weight of 352.54 g/mol. Its IUPAC name is 1-hydroperoxyheptadecane-8-sulfonic acid.

Molecular Properties

Compound Name1-hydroperoxyheptadecane-8-sulfonic acid
PubChem CID126707849
Molecular FormulaC17H36O5S
Molecular Weight352.54 g/mol
Exact Mass352.23
IUPAC Name1-hydroperoxyheptadecane-8-sulfonic acid
SMILESCCCCCCCCCC(CCCCCCCOO)S(=O)(=O)O
InChIInChI=1S/C17H36O5S/c1-2-3-4-5-6-8-11-14-17(23(19,20)21)15-12-9-7-10-13-16-22-18/h17-18H,2-16H2,1H3,(H,19,20,21)
InChIKeyBQFBOLAOQZNFDG-UHFFFAOYSA-N
XLogP5.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
nonane-5-sulfonic acid
CID 22325204
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
1-aminopentadecane-2-sulfonic acid
CID 19067551
1-hydroperoxyheptadecane
CID 123893325
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
28-hydroperoxyoctacosan-13-ol
CID 150235554

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyheptadecane-8-sulfonic acid?
The IUPAC name of 1-hydroperoxyheptadecane-8-sulfonic acid (CID 126707849) is 1-hydroperoxyheptadecane-8-sulfonic acid.
What is the SMILES notation for 1-hydroperoxyheptadecane-8-sulfonic acid?
The canonical SMILES for 1-hydroperoxyheptadecane-8-sulfonic acid is CCCCCCCCCC(CCCCCCCOO)S(=O)(=O)O.
What is the InChIKey of 1-hydroperoxyheptadecane-8-sulfonic acid?
The InChIKey is BQFBOLAOQZNFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O5S/c1-2-3-4-5-6-8-11-14-17(23(19,20)21)15-12-9-7-10-13-16-22-18/h17-18H,2-16H2,1H3,(H,19,20,21).
What are the key properties of 1-hydroperoxyheptadecane-8-sulfonic acid?
1-hydroperoxyheptadecane-8-sulfonic acid has a molecular weight of 352.54 g/mol, XLogP of 5.21, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyheptadecane-8-sulfonic acid is sourced from PubChem (CID 126707849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).