(1-acetylperoxysulfonyl-2-ethylhexyl) acetate

C12H22O7S — CID 21429730

IUPAC(1-acetylperoxysulfonyl-2-ethylhexyl) acetate
SMILESCCCCC(CC)C(OC(C)=O)S(=O)(=O)OOC(C)=O
InChIInChI=1S/C12H22O7S/c1-5-7-8-11(6-2)12(17-9(3)13)20(15,16)19-18-10(4)14/h11-12H,5-8H2,1-4H3
InChIKeyKODQSHAIDNOFCI-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.92
Rot. Bonds9

About (1-acetylperoxysulfonyl-2-ethylhexyl) acetate

(1-acetylperoxysulfonyl-2-ethylhexyl) acetate (PubChem CID 21429730) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is (1-acetylperoxysulfonyl-2-ethylhexyl) acetate.

Molecular Properties

Compound Name(1-acetylperoxysulfonyl-2-ethylhexyl) acetate
PubChem CID21429730
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name(1-acetylperoxysulfonyl-2-ethylhexyl) acetate
SMILESCCCCC(CC)C(OC(C)=O)S(=O)(=O)OOC(C)=O
InChIInChI=1S/C12H22O7S/c1-5-7-8-11(6-2)12(17-9(3)13)20(15,16)19-18-10(4)14/h11-12H,5-8H2,1-4H3
InChIKeyKODQSHAIDNOFCI-UHFFFAOYSA-N
XLogP1.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetylperoxysulfonyl-2-ethylhexyl) acetate?
The IUPAC name of (1-acetylperoxysulfonyl-2-ethylhexyl) acetate (CID 21429730) is (1-acetylperoxysulfonyl-2-ethylhexyl) acetate.
What is the SMILES notation for (1-acetylperoxysulfonyl-2-ethylhexyl) acetate?
The canonical SMILES for (1-acetylperoxysulfonyl-2-ethylhexyl) acetate is CCCCC(CC)C(OC(C)=O)S(=O)(=O)OOC(C)=O.
What is the InChIKey of (1-acetylperoxysulfonyl-2-ethylhexyl) acetate?
The InChIKey is KODQSHAIDNOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-5-7-8-11(6-2)12(17-9(3)13)20(15,16)19-18-10(4)14/h11-12H,5-8H2,1-4H3.
What are the key properties of (1-acetylperoxysulfonyl-2-ethylhexyl) acetate?
(1-acetylperoxysulfonyl-2-ethylhexyl) acetate has a molecular weight of 310.37 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylperoxysulfonyl-2-ethylhexyl) acetate is sourced from PubChem (CID 21429730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).