1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid

C17H34O6S — CID 126707966

IUPAC1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
SMILESCCCCCCCC(C1OC1CCCCCCCOO)S(=O)(=O)O
InChIInChI=1S/C17H34O6S/c1-2-3-4-6-10-13-16(24(19,20)21)17-15(23-17)12-9-7-5-8-11-14-22-18/h15-18H,2-14H2,1H3,(H,19,20,21)
InChIKeyVWAWYISIPQANMR-UHFFFAOYSA-N
MW366.52 g/mol
LogP4.20
Rot. Bonds16

About 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid

1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid (PubChem CID 126707966) has the molecular formula C17H34O6S and a molecular weight of 366.52 g/mol. Its IUPAC name is 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid.

Molecular Properties

Compound Name1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
PubChem CID126707966
Molecular FormulaC17H34O6S
Molecular Weight366.52 g/mol
Exact Mass366.21
IUPAC Name1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
SMILESCCCCCCCC(C1OC1CCCCCCCOO)S(=O)(=O)O
InChIInChI=1S/C17H34O6S/c1-2-3-4-6-10-13-16(24(19,20)21)17-15(23-17)12-9-7-5-8-11-14-22-18/h15-18H,2-14H2,1H3,(H,19,20,21)
InChIKeyVWAWYISIPQANMR-UHFFFAOYSA-N
XLogP4.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-hydroperoxy-1-(3-octyloxiran-2-yl)heptane-1-sulfonic acid
CID 126707910
8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid
CID 88568506
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid
CID 162181101
8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid
CID 158844180
2-octyl-3-propan-2-yloxirane
CID 123177081
2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane
CID 58741730
3,4-dihydroxy-5-sulfododecaneperoxoic acid;8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9,10-disulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;10-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid;10-sulfoundecaneperoxoic acid
CID 158171773
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
1-hydroperoxyheptadecane
CID 123893325
1-hydroperoxyheptadecane-9-sulfinic acid
CID 129212318
28-hydroperoxyoctacosan-13-ol
CID 150235554

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid?
The IUPAC name of 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid (CID 126707966) is 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid.
What is the SMILES notation for 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid?
The canonical SMILES for 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid is CCCCCCCC(C1OC1CCCCCCCOO)S(=O)(=O)O.
What is the InChIKey of 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid?
The InChIKey is VWAWYISIPQANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O6S/c1-2-3-4-6-10-13-16(24(19,20)21)17-15(23-17)12-9-7-5-8-11-14-22-18/h15-18H,2-14H2,1H3,(H,19,20,21).
What are the key properties of 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid?
1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid has a molecular weight of 366.52 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid is sourced from PubChem (CID 126707966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).